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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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_5-ecec02c0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_5-ecec02c0/inputs/seq.fa: 1 curr_seq: _caaguuuuaccgucguucccgacguaaaagggagguaaccacaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaguuuuaccgucguucccgacguaaaagggagguaaccacaag 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: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 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: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. 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: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_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: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 248.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.263291 (E_RNA) where: Base-Base interactions energy: -1.768 where: short stacking energy: -1.768 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: 425.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -362.401185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.401185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273094 (E_RNA) where: Base-Base interactions energy: -243.144 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.273 local terms energy: -123.856837 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -328.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365066 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.866 local terms energy: -113.350333 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -350.204558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.204558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.717376 (E_RNA) where: Base-Base interactions energy: -222.862 where: short stacking energy: -99.373 Base-Backbone interact. energy: 0.730 local terms energy: -131.585257 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -289.219862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.219862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.107685 (E_RNA) where: Base-Base interactions energy: -185.592 where: short stacking energy: -69.105 Base-Backbone interact. energy: 0.657 local terms energy: -108.172917 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -12.379 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -305.013418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.013418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.456479 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.525 local terms energy: -111.045327 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -345.135995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.135995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421073 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.646 local terms energy: -116.815771 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -277.147956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.147956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.824425 (E_RNA) where: Base-Base interactions energy: -183.273 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.874 local terms energy: -99.678044 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 6.676 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -233.759663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.468572 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -70.167 Base-Backbone interact. energy: 1.029 local terms energy: -80.455964 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 10.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -174.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192117 (E_RNA) where: Base-Base interactions energy: -110.279 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.424 local terms energy: -72.489765 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: 2.830 Dist. restrs. and SS energy: 8.894 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -224.493246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.493246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836978 (E_RNA) where: Base-Base interactions energy: -151.134 where: short stacking energy: -57.373 Base-Backbone interact. energy: 1.133 local terms energy: -80.836517 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -367.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619451 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.839 local terms energy: -127.483853 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -26.643 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -395.863189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.152019 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -113.943 Base-Backbone interact. energy: 1.690 local terms energy: -134.629971 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -27.009 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -352.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.209230 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -105.595 Base-Backbone interact. energy: -0.121 local terms energy: -127.641756 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -339.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.037828 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -86.672 Base-Backbone interact. energy: -2.537 local terms energy: -111.674943 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -17.485 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -325.482152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.816346 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.594 local terms energy: -130.680431 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -334.747291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.747291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.598601 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.864 local terms energy: -122.963165 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -22.205 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -302.255810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.255810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.765656 (E_RNA) where: Base-Base interactions energy: -202.591 where: short stacking energy: -78.044 Base-Backbone interact. energy: 0.976 local terms energy: -107.150351 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -260.215266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.215266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.683742 (E_RNA) where: Base-Base interactions energy: -165.403 where: short stacking energy: -58.817 Base-Backbone interact. energy: 0.630 local terms energy: -97.910702 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.395905 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -80.669 Base-Backbone interact. energy: -1.311 local terms energy: -92.529374 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -15.170 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -258.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.061327 (E_RNA) where: Base-Base interactions energy: -156.581 where: short stacking energy: -67.269 Base-Backbone interact. energy: 1.373 local terms energy: -109.852855 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -433.251722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.251722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.779315 (E_RNA) where: Base-Base interactions energy: -292.733 where: short stacking energy: -114.375 Base-Backbone interact. energy: 0.147 local terms energy: -142.193455 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -25.891 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -388.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360167 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.045 local terms energy: -137.645248 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -363.813277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.281714 (E_RNA) where: Base-Base interactions energy: -241.703 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.678 local terms energy: -121.900722 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -22.283 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -367.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628748 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.859 local terms energy: -123.216502 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -27.389 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -372.863191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.570031 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -120.282 Base-Backbone interact. energy: 0.622 local terms energy: -127.066642 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -30.340 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -305.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.813405 (E_RNA) where: Base-Base interactions energy: -192.479 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.141 local terms energy: -127.193995 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 14.705 (S_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: 4 Temperature: 1.200000 Total energy: -323.236849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942389 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -73.714 Base-Backbone interact. energy: 0.780 local terms energy: -100.124810 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -271.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754260 (E_RNA) where: Base-Base interactions energy: -167.424 where: short stacking energy: -61.371 Base-Backbone interact. energy: 0.478 local terms energy: -105.808878 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -296.296961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.296961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.765905 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.879 local terms energy: -112.577242 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -253.034923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753207 (E_RNA) where: Base-Base interactions energy: -170.786 where: short stacking energy: -62.332 Base-Backbone interact. energy: 0.486 local terms energy: -92.453384 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -455.189872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.189872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.605707 (E_RNA) where: Base-Base interactions energy: -316.797 where: short stacking energy: -127.343 Base-Backbone interact. energy: 1.089 local terms energy: -140.897407 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 1.416 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -397.947069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.947069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.819640 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -120.465 Base-Backbone interact. energy: 0.829 local terms energy: -127.839988 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -403.741814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.741814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.748165 (E_RNA) where: Base-Base interactions energy: -271.345 where: short stacking energy: -117.579 Base-Backbone interact. energy: -2.268 local terms energy: -135.135091 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 5.006 (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: 5 Temperature: 1.050000 Total energy: -383.815340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.815340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167239 (E_RNA) where: Base-Base interactions energy: -245.589 where: short stacking energy: -118.092 Base-Backbone interact. energy: 0.686 local terms energy: -139.264762 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -32.576 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -333.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.717969 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -86.648 Base-Backbone interact. energy: -0.370 local terms energy: -125.679615 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 10.954 (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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -333.665885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856048 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -101.823 Base-Backbone interact. energy: 0.558 local terms energy: -116.811140 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -367.740479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.966741 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -95.738 Base-Backbone interact. energy: -1.251 local terms energy: -117.653378 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -24.087 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -342.125690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.125690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676944 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -104.011 Base-Backbone interact. energy: 0.436 local terms energy: -105.929851 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -18.221 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -239.176988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.176988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.011099 (E_RNA) where: Base-Base interactions energy: -156.562 where: short stacking energy: -63.494 Base-Backbone interact. energy: -0.322 local terms energy: -85.126761 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -310.483394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.228876 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -92.869 Base-Backbone interact. energy: 1.937 local terms energy: -99.256936 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -395.053558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471243 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -110.029 Base-Backbone interact. energy: -2.950 local terms energy: -122.159842 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -431.143612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.143612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.322935 (E_RNA) where: Base-Base interactions energy: -306.490 where: short stacking energy: -120.061 Base-Backbone interact. energy: -1.727 local terms energy: -125.106258 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -27.099 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: 6 Temperature: 1.000000 Total energy: -391.992558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.992558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.015377 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -107.053 Base-Backbone interact. energy: -2.770 local terms energy: -141.238984 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -396.893546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.893546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.882439 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.121 local terms energy: -132.198242 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -391.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.015409 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.093 local terms energy: -126.454442 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 3.818 (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: 6 Temperature: 1.150000 Total energy: -336.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.122473 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.605 local terms energy: -116.137546 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -327.045406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.045406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.261088 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -87.885 Base-Backbone interact. energy: -1.252 local terms energy: -121.512495 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -18.837 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -325.624756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.624756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224365 (E_RNA) where: Base-Base interactions energy: -214.578 where: short stacking energy: -84.946 Base-Backbone interact. energy: -1.541 local terms energy: -110.104961 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -12.854 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -308.025700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.570005 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -84.352 Base-Backbone interact. energy: 2.192 local terms energy: -104.994576 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -19.983 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -248.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273461 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -61.905 Base-Backbone interact. energy: 1.029 local terms energy: -87.886887 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -421.226167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.226167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039251 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.041 local terms energy: -130.097655 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -29.026 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -431.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.905558 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.985 local terms energy: -135.622924 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -28.579 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: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -409.640386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.640386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.902980 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -114.267 Base-Backbone interact. energy: 2.142 local terms energy: -136.099751 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -397.554255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.554255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.544835 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.221 local terms energy: -138.100211 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.444 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -372.752277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656149 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -96.620 Base-Backbone interact. energy: 0.285 local terms energy: -132.157573 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -356.311768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.311768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937188 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -100.254 Base-Backbone interact. energy: -2.259 local terms energy: -111.681068 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -335.209862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.209862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.796261 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -87.953 Base-Backbone interact. energy: -1.071 local terms energy: -114.106562 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -313.220664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.220664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.427276 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -91.455 Base-Backbone interact. energy: 2.961 local terms energy: -114.410268 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -19.117 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -319.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070820 (E_RNA) where: Base-Base interactions energy: -214.164 where: short stacking energy: -87.081 Base-Backbone interact. energy: -1.302 local terms energy: -105.605558 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -251.488974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.488974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.582594 (E_RNA) where: Base-Base interactions energy: -152.137 where: short stacking energy: -55.215 Base-Backbone interact. energy: -1.619 local terms energy: -99.826889 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -458.902746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.418070 (E_RNA) where: Base-Base interactions energy: -320.745 where: short stacking energy: -128.147 Base-Backbone interact. energy: 3.662 local terms energy: -143.334156 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -428.248191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.248191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.927208 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.413 local terms energy: -140.419417 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -412.895726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.895726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.237728 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -121.522 Base-Backbone interact. energy: 1.674 local terms energy: -146.626924 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -36.096 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: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -407.748173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.416680 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -104.559 Base-Backbone interact. energy: -1.384 local terms energy: -146.610634 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -372.152800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927070 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.615 local terms energy: -125.236276 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 3.774 (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: 8 Temperature: 1.150000 Total energy: -351.948462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.948462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.940003 (E_RNA) where: Base-Base interactions energy: -235.339 where: short stacking energy: -103.178 Base-Backbone interact. energy: 0.230 local terms energy: -123.831862 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -20.728 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -337.485481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.485481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.823990 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -87.643 Base-Backbone interact. energy: 1.817 local terms energy: -122.554643 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -18.586 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: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -325.368323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.724632 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.526 local terms energy: -116.391213 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -16.149 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -260.448286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.071330 (E_RNA) where: Base-Base interactions energy: -164.681 where: short stacking energy: -76.578 Base-Backbone interact. energy: 3.177 local terms energy: -103.567770 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -310.661470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.597243 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.782 local terms energy: -97.632983 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -451.653053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.117086 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -128.687 Base-Backbone interact. energy: -1.077 local terms energy: -131.575407 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -431.323075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.323075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.557092 (E_RNA) where: Base-Base interactions energy: -291.686 where: short stacking energy: -137.722 Base-Backbone interact. energy: 0.388 local terms energy: -142.258830 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -39.425 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -398.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.992383 (E_RNA) where: Base-Base interactions energy: -275.386 where: short stacking energy: -118.435 Base-Backbone interact. energy: 0.066 local terms energy: -123.671746 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -395.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002254 (E_RNA) where: Base-Base interactions energy: -267.349 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.106 local terms energy: -130.547261 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -389.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660963 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -104.937 Base-Backbone interact. energy: 1.057 local terms energy: -134.651437 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -32.495 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -350.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.646326 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.757 local terms energy: -124.680688 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -339.302458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.302458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.158388 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -92.181 Base-Backbone interact. energy: -1.730 local terms energy: -117.700395 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -315.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861319 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.730 local terms energy: -100.904148 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -277.961597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.961597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.713013 (E_RNA) where: Base-Base interactions energy: -197.322 where: short stacking energy: -77.010 Base-Backbone interact. energy: 2.296 local terms energy: -84.686814 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -298.980704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.980704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.048350 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.442 local terms energy: -96.840982 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 1.068 (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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -470.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792669 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.973 local terms energy: -148.586658 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 3.244 (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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -433.911124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.911124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496296 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -113.271 Base-Backbone interact. energy: -0.210 local terms energy: -132.886474 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -408.472431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.260433 (E_RNA) where: Base-Base interactions energy: -271.380 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.448 local terms energy: -138.433000 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -28.423 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -403.270084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.270084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.025636 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -124.466 Base-Backbone interact. energy: 5.249 local terms energy: -126.135857 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -34.113 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -352.465598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.585215 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -105.452 Base-Backbone interact. energy: -1.738 local terms energy: -119.348719 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -358.241642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.241642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544208 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.598 local terms energy: -127.303566 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -327.097226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.587071 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -91.924 Base-Backbone interact. energy: 1.042 local terms energy: -114.459740 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -323.555785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.555785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.983009 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.222 local terms energy: -97.438350 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -328.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.415548 (E_RNA) where: Base-Base interactions energy: -218.670 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.779 local terms energy: -115.966469 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 7.261 (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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -282.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.589181 (E_RNA) where: Base-Base interactions energy: -181.602 where: short stacking energy: -72.397 Base-Backbone interact. energy: 2.569 local terms energy: -107.556674 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -448.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609070 (E_RNA) where: Base-Base interactions energy: -309.109 where: short stacking energy: -128.954 Base-Backbone interact. energy: 2.030 local terms energy: -144.529978 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -439.765616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.765616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.259310 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -120.726 Base-Backbone interact. energy: -1.549 local terms energy: -130.712315 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -31.229 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -412.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.364095 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -125.089 Base-Backbone interact. energy: 5.148 local terms energy: -141.597800 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.297 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -395.746276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.746276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902644 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -116.942 Base-Backbone interact. energy: -1.192 local terms energy: -131.248197 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -26.193 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: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -346.927030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.927030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261021 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.130 local terms energy: -124.001164 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -19.746 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -366.087461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.539877 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.091 local terms energy: -122.917374 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -21.219 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -326.463626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.815380 (E_RNA) where: Base-Base interactions energy: -217.651 where: short stacking energy: -92.337 Base-Backbone interact. energy: 0.031 local terms energy: -112.194876 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -13.047 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -327.748680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.023912 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -85.990 Base-Backbone interact. energy: -0.865 local terms energy: -117.923413 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -309.188434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.188434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566411 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.073 local terms energy: -108.623661 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.513 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -277.348758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.280317 (E_RNA) where: Base-Base interactions energy: -192.305 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.269 local terms energy: -92.706198 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -462.839531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.839531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.822720 (E_RNA) where: Base-Base interactions energy: -319.926 where: short stacking energy: -118.167 Base-Backbone interact. energy: -1.925 local terms energy: -144.972526 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -414.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.155645 (E_RNA) where: Base-Base interactions energy: -278.823 where: short stacking energy: -111.986 Base-Backbone interact. energy: -1.326 local terms energy: -136.007182 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -433.009913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.009913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438910 (E_RNA) where: Base-Base interactions energy: -300.655 where: short stacking energy: -124.588 Base-Backbone interact. energy: -1.422 local terms energy: -134.362466 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -33.686 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -389.107422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.206078 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.578 local terms energy: -127.552907 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.434 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -370.764640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455414 (E_RNA) where: Base-Base interactions energy: -245.405 where: short stacking energy: -110.780 Base-Backbone interact. energy: -1.486 local terms energy: -124.563791 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -27.357 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -361.609964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.609964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.579243 (E_RNA) where: Base-Base interactions energy: -234.479 where: short stacking energy: -97.560 Base-Backbone interact. energy: 1.238 local terms energy: -129.338016 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -27.166 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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -356.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.516415 (E_RNA) where: Base-Base interactions energy: -239.987 where: short stacking energy: -98.144 Base-Backbone interact. energy: -1.056 local terms energy: -122.473085 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -319.118212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.382228 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -96.391 Base-Backbone interact. energy: -1.435 local terms energy: -116.640056 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 6.264 (S_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: 12 Temperature: 1.300000 Total energy: -248.482282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.894613 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -56.472 Base-Backbone interact. energy: -1.084 local terms energy: -102.249251 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 6.412 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -311.301686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.906533 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -81.814 Base-Backbone interact. energy: -1.764 local terms energy: -109.746180 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -456.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193065 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.869 local terms energy: -141.945920 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -425.165572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.490718 (E_RNA) where: Base-Base interactions energy: -296.183 where: short stacking energy: -108.405 Base-Backbone interact. energy: -1.049 local terms energy: -132.258656 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -443.578418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.578418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.073405 (E_RNA) where: Base-Base interactions energy: -306.785 where: short stacking energy: -124.134 Base-Backbone interact. energy: -1.037 local terms energy: -136.251080 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.187 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -373.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.800334 (E_RNA) where: Base-Base interactions energy: -252.401 where: short stacking energy: -100.314 Base-Backbone interact. energy: 1.705 local terms energy: -123.104225 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -380.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871275 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.366 local terms energy: -133.299979 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -23.639 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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -366.513384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020043 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -108.394 Base-Backbone interact. energy: 5.304 local terms energy: -126.438484 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -364.562005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013345 (E_RNA) where: Base-Base interactions energy: -236.696 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.179 local terms energy: -128.138306 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -29.137 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -326.430808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.430808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962276 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.592 local terms energy: -106.674531 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -275.414751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.561994 (E_RNA) where: Base-Base interactions energy: -175.509 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.594 local terms energy: -103.459075 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -13.921 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -298.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.865422 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -79.530 Base-Backbone interact. energy: -1.745 local terms energy: -105.700233 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -457.562562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.562562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159718 (E_RNA) where: Base-Base interactions energy: -315.595 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.625 local terms energy: -144.939625 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -30.915 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -408.295473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.295473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.893288 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.519 local terms energy: -135.797776 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -23.344 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: 14 Temperature: 1.000000 Total energy: -440.345403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.345403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.022347 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -112.228 Base-Backbone interact. energy: -1.940 local terms energy: -129.892176 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -393.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.125781 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -119.679 Base-Backbone interact. energy: 2.464 local terms energy: -137.617705 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.232 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -378.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.683193 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.407 local terms energy: -110.743699 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -19.634 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -386.387795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.387795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964020 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -118.721 Base-Backbone interact. energy: 0.737 local terms energy: -128.118376 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -343.614374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.614374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.491516 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -102.170 Base-Backbone interact. energy: -0.841 local terms energy: -115.867020 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -29.855 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -350.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219293 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -90.985 Base-Backbone interact. energy: -1.025 local terms energy: -119.598049 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -312.484055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.484055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.331744 (E_RNA) where: Base-Base interactions energy: -200.339 where: short stacking energy: -92.542 Base-Backbone interact. energy: 0.172 local terms energy: -116.164382 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -259.660483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.804070 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.484 local terms energy: -95.837586 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -13.139 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -448.718736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.718736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186258 (E_RNA) where: Base-Base interactions energy: -307.483 where: short stacking energy: -118.209 Base-Backbone interact. energy: 0.635 local terms energy: -147.338323 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -447.795114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.836698 (E_RNA) where: Base-Base interactions energy: -321.346 where: short stacking energy: -115.330 Base-Backbone interact. energy: 3.233 local terms energy: -130.723518 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -30.776 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -417.124848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.124848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.581886 (E_RNA) where: Base-Base interactions energy: -290.416 where: short stacking energy: -123.926 Base-Backbone interact. energy: 0.897 local terms energy: -130.062759 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -37.075 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -402.501255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.501255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.773360 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.979 local terms energy: -108.989876 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -368.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441733 (E_RNA) where: Base-Base interactions energy: -252.418 where: short stacking energy: -108.698 Base-Backbone interact. energy: 0.813 local terms energy: -117.837240 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -365.755817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.880297 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -94.784 Base-Backbone interact. energy: 0.083 local terms energy: -120.156603 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -335.775790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.354401 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -80.238 Base-Backbone interact. energy: 0.122 local terms energy: -115.643535 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -309.213677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.401429 (E_RNA) where: Base-Base interactions energy: -201.362 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.746 local terms energy: -112.293741 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 5.188 (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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -323.735296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.735296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479281 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -80.838 Base-Backbone interact. energy: -1.117 local terms energy: -116.354093 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -16.275 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -231.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126553 (E_RNA) where: Base-Base interactions energy: -145.946 where: short stacking energy: -57.167 Base-Backbone interact. energy: -0.467 local terms energy: -96.713215 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -449.080305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.300949 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -110.599 Base-Backbone interact. energy: -1.999 local terms energy: -122.464883 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -25.640 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -442.409783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.513515 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -130.547 Base-Backbone interact. energy: -1.260 local terms energy: -125.579715 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -405.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.997245 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -120.588 Base-Backbone interact. energy: -3.089 local terms energy: -130.814963 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -412.105660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.658328 (E_RNA) where: Base-Base interactions energy: -278.829 where: short stacking energy: -107.916 Base-Backbone interact. energy: -1.455 local terms energy: -134.374494 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -29.503 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -375.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343910 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -113.350 Base-Backbone interact. energy: 0.848 local terms energy: -129.806511 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -30.417 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -365.759979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.727571 (E_RNA) where: Base-Base interactions energy: -237.660 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.066 local terms energy: -131.001292 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -28.723 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -330.623925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.623925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889399 (E_RNA) where: Base-Base interactions energy: -221.481 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.857 local terms energy: -113.550698 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -322.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942165 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -89.883 Base-Backbone interact. energy: -0.356 local terms energy: -105.064834 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -297.112067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.112067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.431587 (E_RNA) where: Base-Base interactions energy: -196.130 where: short stacking energy: -77.844 Base-Backbone interact. energy: -1.591 local terms energy: -102.710182 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -258.437952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.437952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.634977 (E_RNA) where: Base-Base interactions energy: -170.720 where: short stacking energy: -83.492 Base-Backbone interact. energy: 2.078 local terms energy: -95.992674 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -460.081929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.081929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085982 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -114.836 Base-Backbone interact. energy: -1.628 local terms energy: -128.736552 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.005 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -423.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.982760 (E_RNA) where: Base-Base interactions energy: -283.187 where: short stacking energy: -118.050 Base-Backbone interact. energy: 1.139 local terms energy: -142.935257 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -453.737064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.737064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.212490 (E_RNA) where: Base-Base interactions energy: -315.428 where: short stacking energy: -124.173 Base-Backbone interact. energy: 0.392 local terms energy: -142.176319 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 3.475 (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: 17 Temperature: 1.050000 Total energy: -412.012991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.012991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554403 (E_RNA) where: Base-Base interactions energy: -276.866 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.843 local terms energy: -134.844614 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -354.380895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.380895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.420749 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.485 local terms energy: -112.801242 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -27.014 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -386.066463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.066463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893926 (E_RNA) where: Base-Base interactions energy: -265.167 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.379 local terms energy: -122.348265 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -329.433667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.433667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.621242 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -85.090 Base-Backbone interact. energy: 2.104 local terms energy: -108.547127 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -314.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.098089 (E_RNA) where: Base-Base interactions energy: -208.206 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.901 local terms energy: -106.991153 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -299.108631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.108631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.885291 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -80.385 Base-Backbone interact. energy: -1.264 local terms energy: -109.378957 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -263.042591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.920696 (E_RNA) where: Base-Base interactions energy: -168.992 where: short stacking energy: -73.972 Base-Backbone interact. energy: 0.549 local terms energy: -100.477718 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -470.765809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543195 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -115.471 Base-Backbone interact. energy: -2.198 local terms energy: -135.943809 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -437.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808613 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -119.244 Base-Backbone interact. energy: 1.512 local terms energy: -140.541170 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -415.772292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.772292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.387725 (E_RNA) where: Base-Base interactions energy: -290.038 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.974 local terms energy: -129.375129 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -405.670882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.670882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.460366 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -109.330 Base-Backbone interact. energy: -1.892 local terms energy: -142.392707 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -28.437 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -387.703389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.988160 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.100 local terms energy: -138.734137 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -356.210970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.210970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.715200 (E_RNA) where: Base-Base interactions energy: -240.599 where: short stacking energy: -100.264 Base-Backbone interact. energy: 0.453 local terms energy: -116.568822 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -337.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206964 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -89.326 Base-Backbone interact. energy: -1.048 local terms energy: -111.340724 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -305.067742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.718618 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -69.744 Base-Backbone interact. energy: 0.501 local terms energy: -117.071766 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -265.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.366554 (E_RNA) where: Base-Base interactions energy: -169.169 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.612 local terms energy: -100.586221 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -312.724804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.724804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.288164 (E_RNA) where: Base-Base interactions energy: -214.278 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.022 local terms energy: -105.987734 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -477.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158513 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -127.201 Base-Backbone interact. energy: -2.199 local terms energy: -142.149035 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -424.114379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.114379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.051669 (E_RNA) where: Base-Base interactions energy: -284.643 where: short stacking energy: -118.690 Base-Backbone interact. energy: -2.445 local terms energy: -137.963889 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -32.829 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -416.599636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.206193 (E_RNA) where: Base-Base interactions energy: -275.366 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.423 local terms energy: -143.416692 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.815 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -397.174584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.174584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252293 (E_RNA) where: Base-Base interactions energy: -272.454 where: short stacking energy: -103.743 Base-Backbone interact. energy: 1.818 local terms energy: -131.616379 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -396.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.314923 (E_RNA) where: Base-Base interactions energy: -281.082 where: short stacking energy: -112.291 Base-Backbone interact. energy: 1.011 local terms energy: -120.243926 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -345.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425318 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.169 local terms energy: -118.941762 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -348.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.156543 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.488 local terms energy: -108.314853 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -307.576990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.576990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534142 (E_RNA) where: Base-Base interactions energy: -191.328 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.765 local terms energy: -119.440461 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -309.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.390513 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -78.332 Base-Backbone interact. energy: 0.745 local terms energy: -117.891247 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -16.589 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -275.175753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.259691 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -78.335 Base-Backbone interact. energy: -2.256 local terms energy: -103.366722 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -485.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893363 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.833 local terms energy: -141.291322 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -432.516794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.086890 (E_RNA) where: Base-Base interactions energy: -300.937 where: short stacking energy: -130.404 Base-Backbone interact. energy: -1.417 local terms energy: -130.733362 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -32.249 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -395.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.454234 (E_RNA) where: Base-Base interactions energy: -274.934 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.131 local terms energy: -128.389103 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -412.950309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.950309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.062007 (E_RNA) where: Base-Base interactions energy: -264.888 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.835 local terms energy: -152.339346 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -35.048 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -352.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.942941 (E_RNA) where: Base-Base interactions energy: -239.317 where: short stacking energy: -110.456 Base-Backbone interact. energy: -1.226 local terms energy: -119.399865 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -22.992 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -363.426940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866575 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -101.568 Base-Backbone interact. energy: 0.154 local terms energy: -108.123485 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -18.192 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: 20 Temperature: 1.200000 Total energy: -347.932587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.196603 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -119.271 Base-Backbone interact. energy: 3.611 local terms energy: -107.086296 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -27.977 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -346.112897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.554701 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -95.795 Base-Backbone interact. energy: 0.061 local terms energy: -111.608168 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -19.747 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -331.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.507862 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.655 local terms energy: -118.465905 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -302.932402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.932402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.130637 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.255 local terms energy: -104.602487 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 3.198 (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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -477.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.230860 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -124.357 Base-Backbone interact. energy: -1.730 local terms energy: -137.139539 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -424.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.992546 (E_RNA) where: Base-Base interactions energy: -277.880 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.665 local terms energy: -153.447752 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -400.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.463218 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.971 local terms energy: -129.875021 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -356.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.159767 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -105.146 Base-Backbone interact. energy: -2.600 local terms energy: -123.049078 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -384.539087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.539087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324131 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.230 local terms energy: -132.353855 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -354.316809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.411671 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -119.062 Base-Backbone interact. energy: 2.734 local terms energy: -111.510309 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -28.543 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -345.754553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.118543 (E_RNA) where: Base-Base interactions energy: -218.890 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.476 local terms energy: -126.752615 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -17.976 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -334.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.788231 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -90.857 Base-Backbone interact. energy: -0.006 local terms energy: -127.094152 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -311.214948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.214948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.262539 (E_RNA) where: Base-Base interactions energy: -212.326 where: short stacking energy: -87.947 Base-Backbone interact. energy: 0.350 local terms energy: -103.286861 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.563 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -308.473223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.473223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.313357 (E_RNA) where: Base-Base interactions energy: -213.761 where: short stacking energy: -94.470 Base-Backbone interact. energy: 0.766 local terms energy: -96.317984 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -468.255912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.255912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191498 (E_RNA) where: Base-Base interactions energy: -329.720 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.159 local terms energy: -140.311639 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -34.264 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -420.015446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696015 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.495 local terms energy: -143.035299 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -383.291628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.291628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044332 (E_RNA) where: Base-Base interactions energy: -249.305 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.251 local terms energy: -138.488050 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -401.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.815224 (E_RNA) where: Base-Base interactions energy: -267.481 where: short stacking energy: -108.664 Base-Backbone interact. energy: -1.160 local terms energy: -134.173927 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -33.121 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -365.180391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685108 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -109.191 Base-Backbone interact. energy: -1.205 local terms energy: -135.904669 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -323.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.974972 (E_RNA) where: Base-Base interactions energy: -211.220 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.486 local terms energy: -112.268943 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -14.703 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -354.333096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.333096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.208884 (E_RNA) where: Base-Base interactions energy: -243.223 where: short stacking energy: -104.732 Base-Backbone interact. energy: -1.206 local terms energy: -115.780163 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -23.826 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -342.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.195173 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.323 local terms energy: -122.427344 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -19.049 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -315.180777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.180777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.235168 (E_RNA) where: Base-Base interactions energy: -203.497 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.412 local terms energy: -112.326979 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -286.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.436467 (E_RNA) where: Base-Base interactions energy: -195.081 where: short stacking energy: -81.826 Base-Backbone interact. energy: -1.102 local terms energy: -91.253119 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -14.678 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -458.864043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.864043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.290161 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -127.811 Base-Backbone interact. energy: 0.176 local terms energy: -126.380502 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -432.715581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.715581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.915336 (E_RNA) where: Base-Base interactions energy: -294.477 where: short stacking energy: -131.023 Base-Backbone interact. energy: 0.001 local terms energy: -143.439402 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 5.200 (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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -382.287823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.287823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892218 (E_RNA) where: Base-Base interactions energy: -247.198 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.633 local terms energy: -138.061810 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.256 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -402.432103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.942654 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -102.209 Base-Backbone interact. energy: 2.361 local terms energy: -132.575621 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -345.043142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.043142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.192213 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -99.412 Base-Backbone interact. energy: -1.887 local terms energy: -115.348113 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -372.984726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541987 (E_RNA) where: Base-Base interactions energy: -258.186 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.409 local terms energy: -114.946330 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -20.238 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -342.549795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.549795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.419310 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.172 local terms energy: -107.536439 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -319.650046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513722 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -91.016 Base-Backbone interact. energy: -1.860 local terms energy: -108.784527 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -20.701 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -309.004734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446384 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -74.206 Base-Backbone interact. energy: -0.971 local terms energy: -112.588917 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -286.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.081800 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.375 local terms energy: -103.107069 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -463.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527318 (E_RNA) where: Base-Base interactions energy: -328.771 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.716 local terms energy: -136.040240 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -32.686 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -412.979644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.979644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.183422 (E_RNA) where: Base-Base interactions energy: -269.476 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.794 local terms energy: -145.914316 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -433.528025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.528025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.075523 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -120.459 Base-Backbone interact. energy: -0.003 local terms energy: -134.927818 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -387.106098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.889725 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.903 local terms energy: -132.967959 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 7.784 (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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -367.552214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277987 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -102.747 Base-Backbone interact. energy: -1.001 local terms energy: -124.055734 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -357.794879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.794879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505194 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.715 local terms energy: -123.519853 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -26.466 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -353.560490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.146544 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -98.558 Base-Backbone interact. energy: -1.458 local terms energy: -115.945649 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -343.910863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.435104 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -92.008 Base-Backbone interact. energy: 2.319 local terms energy: -121.162216 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -303.067770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.067770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.764767 (E_RNA) where: Base-Base interactions energy: -196.846 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.694 local terms energy: -106.224723 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -8.946 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -277.148933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.148933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.819645 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.984 local terms energy: -88.001648 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -463.634757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.471758 (E_RNA) where: Base-Base interactions energy: -327.986 where: short stacking energy: -120.663 Base-Backbone interact. energy: -1.011 local terms energy: -135.474462 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -429.331497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.331497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979845 (E_RNA) where: Base-Base interactions energy: -295.229 where: short stacking energy: -115.908 Base-Backbone interact. energy: -1.311 local terms energy: -134.439237 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 1.648 (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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -394.670658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.227853 (E_RNA) where: Base-Base interactions energy: -255.373 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.959 local terms energy: -143.896065 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -401.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.505781 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -114.910 Base-Backbone interact. energy: 1.025 local terms energy: -125.569348 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -368.312414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.808762 (E_RNA) where: Base-Base interactions energy: -232.419 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.043 local terms energy: -139.346604 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 3.496 (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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -370.074780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.074780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.521798 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -103.224 Base-Backbone interact. energy: 3.240 local terms energy: -124.608762 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -333.455139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.455139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474680 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -90.809 Base-Backbone interact. energy: 0.057 local terms energy: -112.854016 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -327.950045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790359 (E_RNA) where: Base-Base interactions energy: -217.303 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.272 local terms energy: -112.215514 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -20.278 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -311.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.818992 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -81.695 Base-Backbone interact. energy: -0.568 local terms energy: -106.072037 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -12.482 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -309.457412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.457412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.873876 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.240 local terms energy: -89.153312 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -4.970 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -449.941035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.941035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.445839 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -119.245 Base-Backbone interact. energy: 0.111 local terms energy: -141.666393 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -454.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.469457 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -115.836 Base-Backbone interact. energy: -1.892 local terms energy: -133.271832 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -32.058 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -418.874418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.874418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.714212 (E_RNA) where: Base-Base interactions energy: -290.367 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.174 local terms energy: -132.172902 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.118 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -394.076986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.076986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.602180 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -112.160 Base-Backbone interact. energy: -1.327 local terms energy: -129.452590 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -359.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.485183 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -104.633 Base-Backbone interact. energy: 0.851 local terms energy: -128.799535 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -373.186666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.186666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966691 (E_RNA) where: Base-Base interactions energy: -247.098 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.502 local terms energy: -126.366268 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -330.334655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.334655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.225994 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -87.561 Base-Backbone interact. energy: 0.091 local terms energy: -110.943873 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -334.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.219755 (E_RNA) where: Base-Base interactions energy: -226.855 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.176 local terms energy: -109.188692 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -312.480568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.480568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.241550 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.703 local terms energy: -115.781314 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -16.739 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -316.815450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.831878 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.536 local terms energy: -113.445434 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -449.143638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.143638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472507 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -108.283 Base-Backbone interact. energy: 1.901 local terms energy: -137.612735 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -466.037790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.678193 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.803 local terms energy: -135.183998 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.088 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -431.778904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.778904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725455 (E_RNA) where: Base-Base interactions energy: -296.734 where: short stacking energy: -108.000 Base-Backbone interact. energy: -1.201 local terms energy: -137.790367 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -402.088429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.674156 (E_RNA) where: Base-Base interactions energy: -268.473 where: short stacking energy: -132.927 Base-Backbone interact. energy: -1.169 local terms energy: -137.032821 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -37.216 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -348.886358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.886358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814752 (E_RNA) where: Base-Base interactions energy: -230.636 where: short stacking energy: -97.485 Base-Backbone interact. energy: 0.089 local terms energy: -123.267586 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -357.754923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.754923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.405806 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -105.535 Base-Backbone interact. energy: 0.235 local terms energy: -120.494692 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -355.603714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.603714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273628 (E_RNA) where: Base-Base interactions energy: -241.035 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.441 local terms energy: -114.798104 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -331.536382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.819760 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -77.695 Base-Backbone interact. energy: 1.856 local terms energy: -106.502913 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -288.371441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.371441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.059357 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -81.384 Base-Backbone interact. energy: 2.877 local terms energy: -116.650293 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -16.672 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -303.372281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.372281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.576250 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.603 local terms energy: -98.957131 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 12.204 (S_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: 28 Temperature: 0.900000 Total energy: -482.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048584 (E_RNA) where: Base-Base interactions energy: -338.230 where: short stacking energy: -130.740 Base-Backbone interact. energy: -2.003 local terms energy: -143.815249 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -454.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.223454 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -107.837 Base-Backbone interact. energy: 2.544 local terms energy: -139.436834 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -419.246062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.246062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.016320 (E_RNA) where: Base-Base interactions energy: -290.878 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.133 local terms energy: -134.005134 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -391.660053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.660053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960063 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -119.036 Base-Backbone interact. energy: -1.107 local terms energy: -133.187299 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -28.749 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -375.024436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.024436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.490661 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -105.375 Base-Backbone interact. energy: -1.549 local terms energy: -134.778798 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -327.428192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.763856 (E_RNA) where: Base-Base interactions energy: -211.836 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.526 local terms energy: -116.402285 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -345.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.312845 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -92.291 Base-Backbone interact. energy: 1.104 local terms energy: -116.323619 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -336.659590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013508 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -92.886 Base-Backbone interact. energy: 3.282 local terms energy: -111.415821 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -316.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466175 (E_RNA) where: Base-Base interactions energy: -223.107 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.489 local terms energy: -102.870188 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -290.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607826 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -67.610 Base-Backbone interact. energy: 0.347 local terms energy: -108.099143 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -470.361982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.805477 (E_RNA) where: Base-Base interactions energy: -332.306 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.699 local terms energy: -139.800591 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.035 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -440.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138662 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.249 local terms energy: -144.580236 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -438.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.879571 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -114.607 Base-Backbone interact. energy: -1.292 local terms energy: -137.285369 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -32.811 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -387.396467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.396467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052836 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -114.201 Base-Backbone interact. energy: 0.005 local terms energy: -130.596944 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -24.833 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -355.126187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.429085 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -103.070 Base-Backbone interact. energy: 1.649 local terms energy: -131.606880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -362.312905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.862756 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.938 local terms energy: -132.815275 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 2.550 (S_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: 29 Temperature: 1.200000 Total energy: -326.199916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.903759 (E_RNA) where: Base-Base interactions energy: -216.520 where: short stacking energy: -98.047 Base-Backbone interact. energy: -1.480 local terms energy: -111.903547 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -20.511 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -346.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154850 (E_RNA) where: Base-Base interactions energy: -234.071 where: short stacking energy: -100.279 Base-Backbone interact. energy: -1.315 local terms energy: -117.768925 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -321.476061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.476061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.375442 (E_RNA) where: Base-Base interactions energy: -204.774 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.519 local terms energy: -117.082568 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -307.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.329003 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.837 local terms energy: -100.971103 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -10.854 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -445.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203817 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.732 local terms energy: -139.092582 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -27.759 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -472.521686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.521686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.213474 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -118.454 Base-Backbone interact. energy: -1.258 local terms energy: -144.529100 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -396.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.374070 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.145 local terms energy: -134.715069 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -404.699162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.632950 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -115.287 Base-Backbone interact. energy: -1.801 local terms energy: -135.050759 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -355.476872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.476872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058959 (E_RNA) where: Base-Base interactions energy: -223.724 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.751 local terms energy: -133.583595 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -353.089976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.089976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881865 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.944 local terms energy: -135.396427 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 7.792 (S_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: 30 Temperature: 1.200000 Total energy: -340.424160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.424160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.802342 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -86.614 Base-Backbone interact. energy: -1.014 local terms energy: -123.405285 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -329.632629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.632629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.039592 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -88.260 Base-Backbone interact. energy: -1.604 local terms energy: -117.861289 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 8.407 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -305.226079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.226079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.679880 (E_RNA) where: Base-Base interactions energy: -195.513 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.460 local terms energy: -109.707006 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -275.253718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.632035 (E_RNA) where: Base-Base interactions energy: -175.247 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.419 local terms energy: -100.965723 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -456.508405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.247148 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.816 local terms energy: -142.669486 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -33.180 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -472.958361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512246 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -129.112 Base-Backbone interact. energy: -1.621 local terms energy: -146.385803 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -411.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.480890 (E_RNA) where: Base-Base interactions energy: -278.879 where: short stacking energy: -125.091 Base-Backbone interact. energy: -1.545 local terms energy: -132.057202 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -403.669770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.669770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.692542 (E_RNA) where: Base-Base interactions energy: -280.653 where: short stacking energy: -100.055 Base-Backbone interact. energy: 1.473 local terms energy: -126.513251 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -345.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.390813 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -95.096 Base-Backbone interact. energy: 2.359 local terms energy: -121.163546 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -23.871 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -362.022183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.022183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.475508 (E_RNA) where: Base-Base interactions energy: -241.835 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.700 local terms energy: -123.940347 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -342.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276750 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.366 local terms energy: -115.198443 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -17.872 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -306.704437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.888921 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.969 local terms energy: -113.213875 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -311.621128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.621128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.056326 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -89.844 Base-Backbone interact. energy: -1.031 local terms energy: -102.829645 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -24.464 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -288.226268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.226268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.887666 (E_RNA) where: Base-Base interactions energy: -197.381 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.644 local terms energy: -90.862423 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -460.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.012790 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -118.318 Base-Backbone interact. energy: -1.466 local terms energy: -145.736106 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -32.588 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -422.480135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.480135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.350316 (E_RNA) where: Base-Base interactions energy: -302.555 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.499 local terms energy: -125.296144 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -430.804535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.804535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.243989 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -111.545 Base-Backbone interact. energy: 2.870 local terms energy: -136.812754 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -390.570738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.570738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102133 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -122.354 Base-Backbone interact. energy: -1.452 local terms energy: -134.100226 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -355.030945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.131695 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.410 local terms energy: -111.986749 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -22.999 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -342.129487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.129487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250763 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.903 local terms energy: -125.151760 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 3.121 (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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -330.104332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.104332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.047880 (E_RNA) where: Base-Base interactions energy: -215.424 where: short stacking energy: -90.751 Base-Backbone interact. energy: -1.297 local terms energy: -120.326120 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -339.290606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924196 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.409 local terms energy: -112.994893 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -293.784566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.610194 (E_RNA) where: Base-Base interactions energy: -207.245 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.752 local terms energy: -93.612978 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -298.469195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.469195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.790326 (E_RNA) where: Base-Base interactions energy: -190.201 where: short stacking energy: -93.836 Base-Backbone interact. energy: -1.848 local terms energy: -110.741152 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -24.444 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -454.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.892789 (E_RNA) where: Base-Base interactions energy: -311.039 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.326 local terms energy: -145.528282 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -32.163 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -445.339189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.339189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.402984 (E_RNA) where: Base-Base interactions energy: -300.014 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.783 local terms energy: -152.606441 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -417.971982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.971982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763880 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.671 local terms energy: -130.712744 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.950 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -382.978484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555910 (E_RNA) where: Base-Base interactions energy: -261.743 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.919 local terms energy: -125.894106 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -350.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.767845 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -105.104 Base-Backbone interact. energy: 1.650 local terms energy: -122.796355 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -362.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.298286 (E_RNA) where: Base-Base interactions energy: -240.982 where: short stacking energy: -101.345 Base-Backbone interact. energy: 3.230 local terms energy: -126.546305 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -328.273007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.273007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650663 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -84.143 Base-Backbone interact. energy: -1.894 local terms energy: -110.829619 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -11.520 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -331.016053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.016053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.415207 (E_RNA) where: Base-Base interactions energy: -210.565 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.794 local terms energy: -125.056964 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -313.593929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.593929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621299 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -102.022 Base-Backbone interact. energy: 1.394 local terms energy: -100.211213 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -17.075 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -307.637163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.637163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.315568 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -73.312 Base-Backbone interact. energy: -0.662 local terms energy: -124.907941 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -454.918018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.592616 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -126.671 Base-Backbone interact. energy: -1.987 local terms energy: -143.623146 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -456.805348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517199 (E_RNA) where: Base-Base interactions energy: -314.300 where: short stacking energy: -132.340 Base-Backbone interact. energy: -2.408 local terms energy: -140.809613 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -30.712 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -408.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363168 (E_RNA) where: Base-Base interactions energy: -272.544 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.154 local terms energy: -141.665764 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -400.196624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.196624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.068890 (E_RNA) where: Base-Base interactions energy: -272.482 where: short stacking energy: -104.883 Base-Backbone interact. energy: 0.844 local terms energy: -132.429958 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 3.872 (S_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: 34 Temperature: 1.100000 Total energy: -372.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618091 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -111.597 Base-Backbone interact. energy: -1.128 local terms energy: -138.917130 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -358.892177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532576 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.215 local terms energy: -116.437528 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -302.148757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.148757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.341727 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -86.202 Base-Backbone interact. energy: -1.741 local terms energy: -102.699058 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -13.960 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -324.095548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272326 (E_RNA) where: Base-Base interactions energy: -213.393 where: short stacking energy: -88.142 Base-Backbone interact. energy: -1.301 local terms energy: -116.578029 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -305.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.741808 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -79.213 Base-Backbone interact. energy: 3.713 local terms energy: -94.855941 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -284.623857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.623857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.664226 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -71.837 Base-Backbone interact. energy: -2.093 local terms energy: -98.751903 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -448.485837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.485837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.082652 (E_RNA) where: Base-Base interactions energy: -308.332 where: short stacking energy: -122.200 Base-Backbone interact. energy: -3.406 local terms energy: -142.344609 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -454.969829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.969829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.365128 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -125.116 Base-Backbone interact. energy: -1.934 local terms energy: -133.133189 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -423.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.004490 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.591 local terms energy: -148.100319 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.669 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -385.569372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.569372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.931419 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -107.613 Base-Backbone interact. energy: 2.105 local terms energy: -133.121572 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -371.432872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.432872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758662 (E_RNA) where: Base-Base interactions energy: -248.778 where: short stacking energy: -90.407 Base-Backbone interact. energy: 2.090 local terms energy: -127.070792 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -24.666 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -328.389682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.389682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.938649 (E_RNA) where: Base-Base interactions energy: -214.296 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.839 local terms energy: -119.803427 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -357.872238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.112958 (E_RNA) where: Base-Base interactions energy: -236.828 where: short stacking energy: -97.899 Base-Backbone interact. energy: 0.094 local terms energy: -123.379277 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -315.981485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.981485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.352886 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.969 local terms energy: -104.409363 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -7.902 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -312.432954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.244551 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.163 local terms energy: -109.447692 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -300.073962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.073962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.664980 (E_RNA) where: Base-Base interactions energy: -188.910 where: short stacking energy: -78.574 Base-Backbone interact. energy: 2.470 local terms energy: -114.225086 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -444.815227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.797448 (E_RNA) where: Base-Base interactions energy: -303.690 where: short stacking energy: -111.880 Base-Backbone interact. energy: -1.208 local terms energy: -143.900030 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -441.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.392730 (E_RNA) where: Base-Base interactions energy: -320.894 where: short stacking energy: -118.068 Base-Backbone interact. energy: -1.389 local terms energy: -120.109515 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -382.163894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.163894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.949059 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -102.680 Base-Backbone interact. energy: 1.830 local terms energy: -123.573259 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -18.757 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -403.350420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.350420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.046788 (E_RNA) where: Base-Base interactions energy: -268.512 where: short stacking energy: -129.746 Base-Backbone interact. energy: -1.405 local terms energy: -141.129993 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -378.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533577 (E_RNA) where: Base-Base interactions energy: -262.398 where: short stacking energy: -105.421 Base-Backbone interact. energy: 0.116 local terms energy: -123.251158 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 6.831 (S_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: 36 Temperature: 1.150000 Total energy: -343.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114170 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.435 local terms energy: -107.074022 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -12.788 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -326.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.646090 (E_RNA) where: Base-Base interactions energy: -229.501 where: short stacking energy: -95.987 Base-Backbone interact. energy: 0.073 local terms energy: -102.218568 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -312.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191938 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.530 local terms energy: -115.302440 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.278 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -319.575867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.575867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357332 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.323 local terms energy: -104.745695 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -294.744578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.744578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647685 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -70.565 Base-Backbone interact. energy: -2.246 local terms energy: -102.515720 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 6.903 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -433.215690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.215690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.371580 (E_RNA) where: Base-Base interactions energy: -282.604 where: short stacking energy: -129.161 Base-Backbone interact. energy: -2.905 local terms energy: -149.862647 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -35.725 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: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -417.857298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.857298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.092122 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -122.673 Base-Backbone interact. energy: 1.002 local terms energy: -142.765472 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -33.278 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -427.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.522399 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.667 local terms energy: -137.742397 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -28.749 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -381.538840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.538840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.006825 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -93.891 Base-Backbone interact. energy: -1.453 local terms energy: -114.360538 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -378.962746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.179067 (E_RNA) where: Base-Base interactions energy: -259.259 where: short stacking energy: -100.336 Base-Backbone interact. energy: 0.362 local terms energy: -120.281698 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -348.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.408438 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.127 local terms energy: -129.797803 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 2.981 (S_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: 37 Temperature: 1.200000 Total energy: -327.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073188 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -94.361 Base-Backbone interact. energy: 0.925 local terms energy: -112.862385 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -329.591357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.380833 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -94.378 Base-Backbone interact. energy: 0.705 local terms energy: -117.335904 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -317.596477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.959486 (E_RNA) where: Base-Base interactions energy: -196.904 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.357 local terms energy: -123.698886 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -294.097510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.097510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.847439 (E_RNA) where: Base-Base interactions energy: -192.128 where: short stacking energy: -87.828 Base-Backbone interact. energy: -1.961 local terms energy: -105.758806 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -419.043054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.043054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.191913 (E_RNA) where: Base-Base interactions energy: -281.701 where: short stacking energy: -121.506 Base-Backbone interact. energy: 0.687 local terms energy: -138.178005 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -429.765902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.765902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.607754 (E_RNA) where: Base-Base interactions energy: -288.708 where: short stacking energy: -112.023 Base-Backbone interact. energy: -1.710 local terms energy: -144.189522 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -30.555 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -416.748818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.748818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.378900 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -110.252 Base-Backbone interact. energy: 4.798 local terms energy: -141.627847 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -34.440 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -407.489215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.489215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.633260 (E_RNA) where: Base-Base interactions energy: -278.269 where: short stacking energy: -116.925 Base-Backbone interact. energy: -1.675 local terms energy: -131.688879 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -24.616 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -371.876843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.567377 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -91.099 Base-Backbone interact. energy: 0.688 local terms energy: -136.312907 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -350.119492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.119492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.965441 (E_RNA) where: Base-Base interactions energy: -228.864 where: short stacking energy: -103.859 Base-Backbone interact. energy: 0.140 local terms energy: -123.241653 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -341.113076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.881647 (E_RNA) where: Base-Base interactions energy: -225.190 where: short stacking energy: -100.194 Base-Backbone interact. energy: -1.094 local terms energy: -116.597670 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -319.140584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.140584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.638820 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -81.619 Base-Backbone interact. energy: 1.749 local terms energy: -101.598489 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -311.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.001747 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -71.063 Base-Backbone interact. energy: -1.519 local terms energy: -108.843812 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -17.562 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -306.487686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.487686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.567872 (E_RNA) where: Base-Base interactions energy: -191.365 where: short stacking energy: -91.787 Base-Backbone interact. energy: -1.013 local terms energy: -120.190041 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 6.080 (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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -444.082505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.082505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896511 (E_RNA) where: Base-Base interactions energy: -300.378 where: short stacking energy: -128.128 Base-Backbone interact. energy: 1.686 local terms energy: -146.204725 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -443.746414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.746414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.161142 (E_RNA) where: Base-Base interactions energy: -305.187 where: short stacking energy: -120.585 Base-Backbone interact. energy: -3.045 local terms energy: -136.928426 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -32.887 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -422.533118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.701271 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -119.659 Base-Backbone interact. energy: -1.927 local terms energy: -142.015228 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 7.168 (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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -414.350688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.350688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.346583 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -119.224 Base-Backbone interact. energy: 0.444 local terms energy: -127.423299 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -29.573 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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -386.093227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.093227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628873 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -112.837 Base-Backbone interact. energy: 0.579 local terms energy: -128.072166 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -24.867 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -332.822213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.527498 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -91.283 Base-Backbone interact. energy: -1.367 local terms energy: -123.744865 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -17.655 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -334.635449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.635449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.643168 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.458 local terms energy: -110.897434 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -302.153473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.387369 (E_RNA) where: Base-Base interactions energy: -200.388 where: short stacking energy: -87.813 Base-Backbone interact. energy: -1.101 local terms energy: -107.898943 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -308.965667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175232 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -80.310 Base-Backbone interact. energy: 1.334 local terms energy: -95.841660 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -296.979686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.979686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.439064 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.102 local terms energy: -107.812574 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -465.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669699 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.964 local terms energy: -134.391649 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 6.082 (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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -413.997032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.997032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.507945 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.798 local terms energy: -123.404230 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -400.967432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.967432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303129 (E_RNA) where: Base-Base interactions energy: -276.540 where: short stacking energy: -118.224 Base-Backbone interact. energy: 0.472 local terms energy: -129.235953 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.051 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -407.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.231699 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.240 local terms energy: -140.119140 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -385.351171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032099 (E_RNA) where: Base-Base interactions energy: -261.976 where: short stacking energy: -108.036 Base-Backbone interact. energy: -1.999 local terms energy: -126.056837 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -343.611296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.611296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.671974 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -86.162 Base-Backbone interact. energy: 0.546 local terms energy: -120.208250 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -363.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055889 (E_RNA) where: Base-Base interactions energy: -242.319 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.694 local terms energy: -123.042322 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -311.117439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.117439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.897009 (E_RNA) where: Base-Base interactions energy: -207.690 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.936 local terms energy: -112.271716 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -311.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.355106 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -87.002 Base-Backbone interact. energy: -1.311 local terms energy: -100.192690 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -300.615114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.652831 (E_RNA) where: Base-Base interactions energy: -200.522 where: short stacking energy: -85.537 Base-Backbone interact. energy: 0.600 local terms energy: -101.730495 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -8.062 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -478.515504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.515504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.820984 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -129.703 Base-Backbone interact. energy: -2.272 local terms energy: -154.204744 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -35.721 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -413.379178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.379178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.899792 (E_RNA) where: Base-Base interactions energy: -281.732 where: short stacking energy: -104.841 Base-Backbone interact. energy: 0.248 local terms energy: -136.415811 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -24.960 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -418.459726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.904265 (E_RNA) where: Base-Base interactions energy: -285.553 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.010 local terms energy: -133.341499 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -414.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.786263 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -111.348 Base-Backbone interact. energy: -1.024 local terms energy: -153.977438 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -404.007301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.007301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.530454 (E_RNA) where: Base-Base interactions energy: -277.264 where: short stacking energy: -97.229 Base-Backbone interact. energy: 0.304 local terms energy: -129.570446 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -19.468 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -358.356024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.356024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.875107 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.269 local terms energy: -115.448301 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -15.784 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -314.374546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.374546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.082807 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.042 local terms energy: -104.959734 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -329.456898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.456898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.529512 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.459 local terms energy: -112.654766 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -20.051 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -306.744654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.602303 (E_RNA) where: Base-Base interactions energy: -193.414 where: short stacking energy: -84.246 Base-Backbone interact. energy: -1.295 local terms energy: -115.893275 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 3.858 (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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -298.108018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.528935 (E_RNA) where: Base-Base interactions energy: -196.951 where: short stacking energy: -80.649 Base-Backbone interact. energy: -0.175 local terms energy: -105.402382 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 4.421 (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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -472.357239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.445823 (E_RNA) where: Base-Base interactions energy: -340.193 where: short stacking energy: -133.476 Base-Backbone interact. energy: 0.188 local terms energy: -138.440904 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -37.404 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -420.835602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711861 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -108.796 Base-Backbone interact. energy: -1.572 local terms energy: -138.667046 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -430.624743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.624743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.456883 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.089 local terms energy: -143.130993 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 6.832 (S_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: 42 Temperature: 1.050000 Total energy: -391.140075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.275994 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -117.710 Base-Backbone interact. energy: 1.218 local terms energy: -136.363625 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -379.692259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.692259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.499934 (E_RNA) where: Base-Base interactions energy: -257.611 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.168 local terms energy: -124.720849 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -22.689 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -339.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.307033 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -101.773 Base-Backbone interact. energy: 0.378 local terms energy: -119.044201 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -333.904411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.904411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984839 (E_RNA) where: Base-Base interactions energy: -242.063 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.673 local terms energy: -95.248379 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -19.501 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -359.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.937599 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.627 local terms energy: -123.827666 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -302.241649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.241649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.275645 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -74.684 Base-Backbone interact. energy: -1.064 local terms energy: -109.471652 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -19.083 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -281.743374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.743374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800523 (E_RNA) where: Base-Base interactions energy: -182.599 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.764 local terms energy: -103.438022 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -463.671018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.671018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.216414 (E_RNA) where: Base-Base interactions energy: -330.507 where: short stacking energy: -121.838 Base-Backbone interact. energy: 0.825 local terms energy: -142.534707 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -416.923800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.677067 (E_RNA) where: Base-Base interactions energy: -281.037 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.936 local terms energy: -142.704378 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -422.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.994505 (E_RNA) where: Base-Base interactions energy: -283.524 where: short stacking energy: -111.488 Base-Backbone interact. energy: -1.172 local terms energy: -138.298299 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -373.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.990661 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -96.352 Base-Backbone interact. energy: -2.298 local terms energy: -106.946515 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.653 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -354.601148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.985847 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.902 local terms energy: -121.257515 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -348.885243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.885243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.422069 (E_RNA) where: Base-Base interactions energy: -234.743 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.525 local terms energy: -118.153722 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -339.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.309768 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -96.213 Base-Backbone interact. energy: -1.057 local terms energy: -120.737818 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -302.045522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.045522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.275021 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -71.764 Base-Backbone interact. energy: 3.427 local terms energy: -116.276255 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -11.126 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -297.380443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.280847 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -79.747 Base-Backbone interact. energy: 1.439 local terms energy: -107.222498 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -301.144649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.954295 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -88.918 Base-Backbone interact. energy: 7.674 local terms energy: -117.014386 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -21.726 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -471.924059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.924059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.666052 (E_RNA) where: Base-Base interactions energy: -334.684 where: short stacking energy: -130.380 Base-Backbone interact. energy: -1.703 local terms energy: -141.279237 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -31.821 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -429.713051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.354137 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -122.253 Base-Backbone interact. energy: -3.582 local terms energy: -146.227321 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 6.641 (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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -402.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.244731 (E_RNA) where: Base-Base interactions energy: -272.125 where: short stacking energy: -111.538 Base-Backbone interact. energy: 3.955 local terms energy: -139.074931 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -415.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.441314 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -118.439 Base-Backbone interact. energy: 0.137 local terms energy: -124.014366 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -371.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.277559 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.434 local terms energy: -126.356463 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -24.553 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -355.171961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.171961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.906979 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.612 local terms energy: -121.916232 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -333.939542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.939542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.903881 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -88.252 Base-Backbone interact. energy: -1.207 local terms energy: -122.110065 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -288.769430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.786111 (E_RNA) where: Base-Base interactions energy: -181.383 where: short stacking energy: -74.614 Base-Backbone interact. energy: -1.949 local terms energy: -110.454059 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -14.020 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -314.084242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.084242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.893475 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -91.856 Base-Backbone interact. energy: 0.477 local terms energy: -117.860100 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.970 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -296.900357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.900357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.311746 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -85.235 Base-Backbone interact. energy: -1.948 local terms energy: -105.647120 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 7.411 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -480.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918302 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -129.995 Base-Backbone interact. energy: 3.797 local terms energy: -144.924993 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -441.883105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.883105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.731203 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -128.625 Base-Backbone interact. energy: -1.554 local terms energy: -137.777690 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -29.581 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -407.316986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.699764 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -111.526 Base-Backbone interact. energy: 0.363 local terms energy: -143.978068 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -25.168 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -407.944362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.944362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.248473 (E_RNA) where: Base-Base interactions energy: -279.169 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.279 local terms energy: -128.800604 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -24.403 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -374.466113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.466113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616740 (E_RNA) where: Base-Base interactions energy: -250.155 where: short stacking energy: -115.676 Base-Backbone interact. energy: 1.055 local terms energy: -126.516632 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -370.073202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.073202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.505363 (E_RNA) where: Base-Base interactions energy: -246.209 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.897 local terms energy: -123.399909 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -345.320221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.320221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.793383 (E_RNA) where: Base-Base interactions energy: -238.028 where: short stacking energy: -91.629 Base-Backbone interact. energy: 4.729 local terms energy: -112.494040 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -16.937 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -321.901407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.752402 (E_RNA) where: Base-Base interactions energy: -215.358 where: short stacking energy: -96.337 Base-Backbone interact. energy: 1.488 local terms energy: -111.882366 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -286.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.273762 (E_RNA) where: Base-Base interactions energy: -177.894 where: short stacking energy: -65.065 Base-Backbone interact. energy: -1.338 local terms energy: -109.041699 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -12.462 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -307.710217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.271323 (E_RNA) where: Base-Base interactions energy: -205.362 where: short stacking energy: -90.091 Base-Backbone interact. energy: 0.319 local terms energy: -108.228327 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -15.834 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: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -471.654590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284371 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.302 local terms energy: -132.594772 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -36.444 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -443.664157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.664157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.632779 (E_RNA) where: Base-Base interactions energy: -298.142 where: short stacking energy: -134.353 Base-Backbone interact. energy: -1.090 local terms energy: -145.400058 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -36.465 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -431.769530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.769530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.361106 (E_RNA) where: Base-Base interactions energy: -292.648 where: short stacking energy: -113.162 Base-Backbone interact. energy: -2.536 local terms energy: -137.177887 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -379.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046706 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -95.706 Base-Backbone interact. energy: -2.231 local terms energy: -124.640305 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -370.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.794341 (E_RNA) where: Base-Base interactions energy: -251.035 where: short stacking energy: -107.462 Base-Backbone interact. energy: 1.862 local terms energy: -121.621913 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -363.666036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.666036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.114526 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -104.465 Base-Backbone interact. energy: 0.790 local terms energy: -122.825430 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -360.690708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.690708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.027061 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -104.448 Base-Backbone interact. energy: 3.501 local terms energy: -121.906040 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -315.110099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.110099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.445006 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.811 local terms energy: -110.118858 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 2.335 (S_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: -288.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.469588 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -74.280 Base-Backbone interact. energy: 0.132 local terms energy: -109.344536 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 1.444 (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: 46 Temperature: 1.350000 Total energy: -317.815301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.815301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.331948 (E_RNA) where: Base-Base interactions energy: -209.921 where: short stacking energy: -80.488 Base-Backbone interact. energy: -0.069 local terms energy: -111.341481 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 3.517 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -461.823464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817329 (E_RNA) where: Base-Base interactions energy: -332.706 where: short stacking energy: -138.027 Base-Backbone interact. energy: -1.355 local terms energy: -135.755823 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.611 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -405.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.718553 (E_RNA) where: Base-Base interactions energy: -276.468 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.970 local terms energy: -130.280532 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -28.075 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -415.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.045870 (E_RNA) where: Base-Base interactions energy: -283.117 where: short stacking energy: -114.524 Base-Backbone interact. energy: 0.543 local terms energy: -136.472125 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -400.530550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.530550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.324572 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -120.600 Base-Backbone interact. energy: 5.303 local terms energy: -133.043188 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -29.431 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -359.320906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.092394 (E_RNA) where: Base-Base interactions energy: -243.413 where: short stacking energy: -100.185 Base-Backbone interact. energy: 0.316 local terms energy: -116.995347 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -378.111312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552396 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -105.372 Base-Backbone interact. energy: 2.920 local terms energy: -127.630296 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -358.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.121563 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -99.346 Base-Backbone interact. energy: 3.332 local terms energy: -119.066414 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -295.312678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.312678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.011476 (E_RNA) where: Base-Base interactions energy: -188.596 where: short stacking energy: -80.010 Base-Backbone interact. energy: -1.124 local terms energy: -107.291714 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -320.281732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.356508 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -97.587 Base-Backbone interact. energy: 0.826 local terms energy: -111.951443 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 6.075 (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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -309.914269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.914269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847813 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.351 local terms energy: -112.953575 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -475.948281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853226 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -134.095 Base-Backbone interact. energy: -1.537 local terms energy: -147.290553 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 7.905 (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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -437.249392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.249392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.460185 (E_RNA) where: Base-Base interactions energy: -297.232 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.676 local terms energy: -141.552487 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -422.161324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.161324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.512817 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -119.059 Base-Backbone interact. energy: 3.339 local terms energy: -126.805711 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -385.351030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547629 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -114.991 Base-Backbone interact. energy: 1.331 local terms energy: -134.632793 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -32.950 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -359.308005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.588933 (E_RNA) where: Base-Base interactions energy: -235.487 where: short stacking energy: -102.016 Base-Backbone interact. energy: 0.525 local terms energy: -126.626207 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -23.037 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -335.715389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.715389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548478 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.486 local terms energy: -118.733381 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -16.566 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -368.352214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.352214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854125 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -95.277 Base-Backbone interact. energy: 1.093 local terms energy: -123.132142 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -321.640559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.640559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.012818 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.953 local terms energy: -115.157327 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -294.624304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.624304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.921793 (E_RNA) where: Base-Base interactions energy: -188.394 where: short stacking energy: -68.176 Base-Backbone interact. energy: 1.050 local terms energy: -109.577114 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -295.301998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.301998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957252 (E_RNA) where: Base-Base interactions energy: -193.477 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.948 local terms energy: -106.531996 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -470.011434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.011434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.798518 (E_RNA) where: Base-Base interactions energy: -332.465 where: short stacking energy: -129.552 Base-Backbone interact. energy: -1.514 local terms energy: -139.819775 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 3.787 (S_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: 49 Temperature: 0.950000 Total energy: -413.836380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.590269 (E_RNA) where: Base-Base interactions energy: -275.739 where: short stacking energy: -108.534 Base-Backbone interact. energy: 0.759 local terms energy: -139.610119 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -425.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.319315 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -108.979 Base-Backbone interact. energy: -2.173 local terms energy: -137.216491 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 5.992 (S_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: 49 Temperature: 1.050000 Total energy: -369.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099622 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.103 local terms energy: -124.903609 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -23.476 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -377.179637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.179637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.044770 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.493 local terms energy: -126.242323 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -346.258551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.258551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148619 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.716 local terms energy: -120.189808 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -21.070 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -336.289109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.289109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399907 (E_RNA) where: Base-Base interactions energy: -222.521 where: short stacking energy: -91.862 Base-Backbone interact. energy: -1.039 local terms energy: -115.840087 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -20.419 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -332.005135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.005135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.194512 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -101.047 Base-Backbone interact. energy: -0.543 local terms energy: -112.931602 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -27.096 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -314.443159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.443159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.167116 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -81.548 Base-Backbone interact. energy: -1.021 local terms energy: -108.933767 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -297.508955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.508955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507123 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -91.241 Base-Backbone interact. energy: -0.290 local terms energy: -99.125162 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -18.157 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -473.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.769021 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -130.781 Base-Backbone interact. energy: 0.838 local terms energy: -136.952284 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 7.792 (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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -443.086544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.364366 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.620 local terms energy: -146.100832 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -30.882 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -433.151577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.179741 (E_RNA) where: Base-Base interactions energy: -293.061 where: short stacking energy: -112.278 Base-Backbone interact. energy: -2.539 local terms energy: -142.579564 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -384.048068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.448903 (E_RNA) where: Base-Base interactions energy: -252.070 where: short stacking energy: -112.729 Base-Backbone interact. energy: 0.525 local terms energy: -132.903112 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -24.026 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -358.232904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.232904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.032992 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -113.738 Base-Backbone interact. energy: -1.410 local terms energy: -126.945137 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 5.800 (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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -361.013401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122113 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.200 local terms energy: -136.039273 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 8.109 (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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -326.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.486532 (E_RNA) where: Base-Base interactions energy: -202.523 where: short stacking energy: -82.313 Base-Backbone interact. energy: -2.641 local terms energy: -121.323069 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -316.909429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.909429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.087983 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.842 local terms energy: -120.081533 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -25.195 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -313.890450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.890450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.828560 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -94.107 Base-Backbone interact. energy: 5.297 local terms energy: -104.428224 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -274.256009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.256009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218630 (E_RNA) where: Base-Base interactions energy: -190.949 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.442 local terms energy: -85.826948 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -475.787339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.411752 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.216 local terms energy: -142.392070 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -443.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223494 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -115.766 Base-Backbone interact. energy: -1.711 local terms energy: -133.393028 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 8.129 (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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -419.451427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.451427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622126 (E_RNA) where: Base-Base interactions energy: -290.085 where: short stacking energy: -119.606 Base-Backbone interact. energy: 1.858 local terms energy: -132.394808 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -28.821 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -364.471701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.322742 (E_RNA) where: Base-Base interactions energy: -246.304 where: short stacking energy: -112.445 Base-Backbone interact. energy: 0.722 local terms energy: -125.740171 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -371.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.132508 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -100.575 Base-Backbone interact. energy: -1.040 local terms energy: -133.581413 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -22.744 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -370.100510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537544 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -110.627 Base-Backbone interact. energy: 2.535 local terms energy: -124.019422 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -28.532 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -303.913475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.852614 (E_RNA) where: Base-Base interactions energy: -207.701 where: short stacking energy: -92.388 Base-Backbone interact. energy: 0.008 local terms energy: -97.159979 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -16.730 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -321.251563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.251563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.534015 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -80.920 Base-Backbone interact. energy: 2.181 local terms energy: -120.697466 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.099 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -310.529970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.529970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.166568 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -85.814 Base-Backbone interact. energy: -1.084 local terms energy: -117.788229 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 8.637 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -295.558048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.558048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.577202 (E_RNA) where: Base-Base interactions energy: -192.967 where: short stacking energy: -77.673 Base-Backbone interact. energy: 3.941 local terms energy: -110.551955 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -22.490 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -467.928112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.928112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762659 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -122.526 Base-Backbone interact. energy: 1.239 local terms energy: -128.989109 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -464.116945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.116945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.801770 (E_RNA) where: Base-Base interactions energy: -320.573 where: short stacking energy: -109.741 Base-Backbone interact. energy: 1.098 local terms energy: -146.326819 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -414.383891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.383891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.338758 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -122.487 Base-Backbone interact. energy: 0.086 local terms energy: -131.127900 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -29.690 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -377.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.226348 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -124.135 Base-Backbone interact. energy: -1.525 local terms energy: -125.519580 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 7.165 (S_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: 52 Temperature: 1.100000 Total energy: -356.181815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.914323 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.863 local terms energy: -119.302156 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -362.372561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.471623 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -101.468 Base-Backbone interact. energy: -1.843 local terms energy: -111.284064 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.578 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -346.201180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.201180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.300778 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.984 local terms energy: -113.000682 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -18.556 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -339.465682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.465682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060526 (E_RNA) where: Base-Base interactions energy: -228.429 where: short stacking energy: -100.354 Base-Backbone interact. energy: -1.704 local terms energy: -109.927868 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -306.460372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.460372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.819321 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.978 local terms energy: -107.535552 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -292.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.073958 (E_RNA) where: Base-Base interactions energy: -186.474 where: short stacking energy: -79.000 Base-Backbone interact. energy: 2.714 local terms energy: -113.314325 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -472.816091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763874 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.395 local terms energy: -132.994644 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -430.966867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.281949 (E_RNA) where: Base-Base interactions energy: -292.681 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.349 local terms energy: -138.252168 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -428.886447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.886447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623680 (E_RNA) where: Base-Base interactions energy: -297.086 where: short stacking energy: -119.330 Base-Backbone interact. energy: -1.834 local terms energy: -131.703898 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -35.781 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -383.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.048907 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -121.166 Base-Backbone interact. energy: 1.951 local terms energy: -126.974429 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -26.225 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -337.698325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.465290 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.660 local terms energy: -125.120509 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -21.809 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -363.873977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.956085 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -96.988 Base-Backbone interact. energy: 2.762 local terms energy: -124.231054 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -347.638476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.638476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.664621 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -102.570 Base-Backbone interact. energy: -0.856 local terms energy: -107.495479 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -326.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.810802 (E_RNA) where: Base-Base interactions energy: -210.011 where: short stacking energy: -100.095 Base-Backbone interact. energy: -2.587 local terms energy: -114.211994 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -302.627463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.627463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.120928 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -83.623 Base-Backbone interact. energy: -4.275 local terms energy: -96.422107 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -13.293 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -286.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.590008 (E_RNA) where: Base-Base interactions energy: -199.915 where: short stacking energy: -82.503 Base-Backbone interact. energy: 1.871 local terms energy: -89.546539 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 1.568 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -458.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466557 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -123.061 Base-Backbone interact. energy: 0.543 local terms energy: -132.425513 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -442.730109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.730109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.244369 (E_RNA) where: Base-Base interactions energy: -304.643 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.400 local terms energy: -138.201689 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.964 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -419.893761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.411192 (E_RNA) where: Base-Base interactions energy: -290.933 where: short stacking energy: -116.744 Base-Backbone interact. energy: -1.346 local terms energy: -134.132031 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 6.517 (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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -397.245349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.643303 (E_RNA) where: Base-Base interactions energy: -272.509 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.333 local terms energy: -126.801600 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -390.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639437 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.233 local terms energy: -132.765703 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -316.059564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.126188 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.708 local terms energy: -114.833560 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 6.067 (S_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: -342.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376653 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -95.632 Base-Backbone interact. energy: 1.045 local terms energy: -116.167056 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -340.869640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.823624 (E_RNA) where: Base-Base interactions energy: -217.008 where: short stacking energy: -93.140 Base-Backbone interact. energy: 1.749 local terms energy: -126.564808 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -23.732 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -307.002908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.002908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.020456 (E_RNA) where: Base-Base interactions energy: -214.011 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.494 local terms energy: -98.514903 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -21.911 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -297.183728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.183728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.021045 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -83.234 Base-Backbone interact. energy: 2.268 local terms energy: -101.263684 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -474.958044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.958044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.586351 (E_RNA) where: Base-Base interactions energy: -336.694 where: short stacking energy: -115.397 Base-Backbone interact. energy: 2.670 local terms energy: -144.562875 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -30.957 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -453.063740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.063740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442170 (E_RNA) where: Base-Base interactions energy: -308.286 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.923 local terms energy: -144.232731 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -36.892 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -421.635312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.635312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.328810 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.327 local terms energy: -127.668818 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -26.578 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -402.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716738 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -101.017 Base-Backbone interact. energy: -2.157 local terms energy: -124.062283 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -372.982860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143520 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -114.696 Base-Backbone interact. energy: 0.418 local terms energy: -114.968045 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -360.042584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313485 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.421 local terms energy: -111.430811 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -19.338 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -317.306871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.306871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.306778 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.491 local terms energy: -124.817098 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -312.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183400 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.050 local terms energy: -108.113016 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -21.243 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -308.701148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.012961 (E_RNA) where: Base-Base interactions energy: -208.528 where: short stacking energy: -86.090 Base-Backbone interact. energy: 1.956 local terms energy: -103.441303 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -312.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167073 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.145 local terms energy: -98.443462 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -483.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723801 (E_RNA) where: Base-Base interactions energy: -348.466 where: short stacking energy: -130.089 Base-Backbone interact. energy: 1.970 local terms energy: -143.228224 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 6.576 (S_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: 56 Temperature: 0.950000 Total energy: -443.392109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.392109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237591 (E_RNA) where: Base-Base interactions energy: -302.628 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.285 local terms energy: -141.324974 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -381.926998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843025 (E_RNA) where: Base-Base interactions energy: -270.792 where: short stacking energy: -102.790 Base-Backbone interact. energy: 2.819 local terms energy: -114.870598 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.456 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -398.154710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923469 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.762 local terms energy: -129.423054 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -372.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.081439 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.449 local terms energy: -128.671241 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -364.433248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.433248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.782618 (E_RNA) where: Base-Base interactions energy: -245.651 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.611 local terms energy: -124.520492 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -343.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527829 (E_RNA) where: Base-Base interactions energy: -229.109 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.560 local terms energy: -120.859504 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -314.238328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.394489 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -95.140 Base-Backbone interact. energy: 0.023 local terms energy: -111.138190 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -325.079790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.079790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.342920 (E_RNA) where: Base-Base interactions energy: -215.293 where: short stacking energy: -95.607 Base-Backbone interact. energy: 1.145 local terms energy: -112.194862 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -325.120830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.120830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.997422 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -78.411 Base-Backbone interact. energy: -1.052 local terms energy: -93.205045 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -475.895435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944682 (E_RNA) where: Base-Base interactions energy: -335.766 where: short stacking energy: -123.204 Base-Backbone interact. energy: -2.073 local terms energy: -143.105485 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -37.419 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -437.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.272546 (E_RNA) where: Base-Base interactions energy: -288.527 where: short stacking energy: -133.346 Base-Backbone interact. energy: -1.454 local terms energy: -148.292336 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -395.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662819 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.615 local terms energy: -142.287579 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -414.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340172 (E_RNA) where: Base-Base interactions energy: -282.165 where: short stacking energy: -114.533 Base-Backbone interact. energy: 3.031 local terms energy: -136.206236 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -377.507481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.507481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085043 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.848 local terms energy: -136.032019 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -350.531618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.531618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.938387 (E_RNA) where: Base-Base interactions energy: -230.130 where: short stacking energy: -98.160 Base-Backbone interact. energy: 2.877 local terms energy: -123.685908 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -21.571 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -349.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.635458 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -104.272 Base-Backbone interact. energy: 6.091 local terms energy: -109.568262 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -22.737 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -335.354197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.354197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.905235 (E_RNA) where: Base-Base interactions energy: -211.900 where: short stacking energy: -88.875 Base-Backbone interact. energy: 1.854 local terms energy: -125.858805 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -295.582550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.761957 (E_RNA) where: Base-Base interactions energy: -194.060 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.403 local terms energy: -111.298876 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -275.635641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.635641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.280155 (E_RNA) where: Base-Base interactions energy: -187.835 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.472 local terms energy: -88.973034 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 1.645 (S_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: 58 Temperature: 0.900000 Total energy: -456.955227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.955227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.184786 (E_RNA) where: Base-Base interactions energy: -311.134 where: short stacking energy: -135.253 Base-Backbone interact. energy: -2.339 local terms energy: -143.712536 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -31.516 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -466.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.111263 (E_RNA) where: Base-Base interactions energy: -337.149 where: short stacking energy: -124.571 Base-Backbone interact. energy: 2.420 local terms energy: -135.382816 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -425.373107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.373107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.293387 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -111.274 Base-Backbone interact. energy: -1.244 local terms energy: -131.334472 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -375.507354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.507354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.999515 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.625 local terms energy: -119.668367 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -377.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065913 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -124.634 Base-Backbone interact. energy: 0.195 local terms energy: -132.523687 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -40.485 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -380.284117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.284117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410826 (E_RNA) where: Base-Base interactions energy: -267.630 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.486 local terms energy: -112.295395 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -21.786 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: 58 Temperature: 1.200000 Total energy: -364.261144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.261144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.699262 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -110.436 Base-Backbone interact. energy: -1.074 local terms energy: -122.499045 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -24.857 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -324.022897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.022897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.611519 (E_RNA) where: Base-Base interactions energy: -205.984 where: short stacking energy: -87.930 Base-Backbone interact. energy: 0.781 local terms energy: -119.408856 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -303.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186640 (E_RNA) where: Base-Base interactions energy: -203.603 where: short stacking energy: -75.474 Base-Backbone interact. energy: 3.187 local terms energy: -103.771095 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -298.544862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.544862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.380088 (E_RNA) where: Base-Base interactions energy: -200.788 where: short stacking energy: -90.776 Base-Backbone interact. energy: -1.176 local terms energy: -99.416169 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 2.835 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -459.388918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.388918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147102 (E_RNA) where: Base-Base interactions energy: -319.659 where: short stacking energy: -136.743 Base-Backbone interact. energy: -2.186 local terms energy: -142.302558 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 4.758 (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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -460.127734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.127734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.579864 (E_RNA) where: Base-Base interactions energy: -325.864 where: short stacking energy: -124.722 Base-Backbone interact. energy: 2.954 local terms energy: -140.670554 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -426.590352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.648671 (E_RNA) where: Base-Base interactions energy: -292.681 where: short stacking energy: -118.652 Base-Backbone interact. energy: 0.977 local terms energy: -136.944246 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -33.692 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -362.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110984 (E_RNA) where: Base-Base interactions energy: -241.304 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.573 local terms energy: -126.234426 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -376.334620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.334620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.372457 (E_RNA) where: Base-Base interactions energy: -254.215 where: short stacking energy: -110.779 Base-Backbone interact. energy: 6.314 local terms energy: -129.471611 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.657 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -341.944770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.944770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420279 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.386 local terms energy: -119.718086 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -13.091 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -353.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.905699 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -88.049 Base-Backbone interact. energy: -1.295 local terms energy: -113.512923 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -330.894746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.894746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.305001 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.024 local terms energy: -130.847926 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -24.064 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -310.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.096531 (E_RNA) where: Base-Base interactions energy: -189.944 where: short stacking energy: -70.090 Base-Backbone interact. energy: 0.350 local terms energy: -121.502968 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -296.917622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.917622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501650 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -74.793 Base-Backbone interact. energy: -0.574 local terms energy: -97.130050 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -485.546506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.546506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464585 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -135.900 Base-Backbone interact. energy: -1.287 local terms energy: -146.493498 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -438.903856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.913680 (E_RNA) where: Base-Base interactions energy: -291.822 where: short stacking energy: -123.766 Base-Backbone interact. energy: -2.576 local terms energy: -148.515878 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 4.010 (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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -421.884676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967485 (E_RNA) where: Base-Base interactions energy: -294.599 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.325 local terms energy: -131.044195 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.342 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -390.799107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.715992 (E_RNA) where: Base-Base interactions energy: -252.374 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.938 local terms energy: -141.403943 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.046 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -383.944108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.561814 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -117.511 Base-Backbone interact. energy: 0.793 local terms energy: -126.706453 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -25.580 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -336.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.413718 (E_RNA) where: Base-Base interactions energy: -214.802 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.153 local terms energy: -127.458808 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 6.140 (S_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: -335.545185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.545185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.360189 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -89.906 Base-Backbone interact. energy: 0.614 local terms energy: -124.465469 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -318.393198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813199 (E_RNA) where: Base-Base interactions energy: -206.658 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.330 local terms energy: -111.825721 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -12.408 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -306.193949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.689138 (E_RNA) where: Base-Base interactions energy: -210.389 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.620 local terms energy: -98.680229 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -15.502 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -317.465925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.552849 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -89.703 Base-Backbone interact. energy: 1.132 local terms energy: -115.240704 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -16.650 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -479.285772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.285772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305560 (E_RNA) where: Base-Base interactions energy: -338.667 where: short stacking energy: -124.302 Base-Backbone interact. energy: 3.037 local terms energy: -148.676363 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -435.269095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.550445 (E_RNA) where: Base-Base interactions energy: -291.722 where: short stacking energy: -118.577 Base-Backbone interact. energy: -3.838 local terms energy: -144.989704 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -410.357575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676899 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -118.367 Base-Backbone interact. energy: -1.085 local terms energy: -136.103168 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -27.143 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -378.173520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015789 (E_RNA) where: Base-Base interactions energy: -263.272 where: short stacking energy: -111.535 Base-Backbone interact. energy: -2.905 local terms energy: -112.839242 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.101 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -361.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.673002 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -116.900 Base-Backbone interact. energy: 0.432 local terms energy: -126.654153 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -334.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.773335 (E_RNA) where: Base-Base interactions energy: -206.198 where: short stacking energy: -91.860 Base-Backbone interact. energy: -1.600 local terms energy: -126.974801 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -349.280091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.280091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.727971 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -103.698 Base-Backbone interact. energy: 0.426 local terms energy: -125.233832 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -344.324781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.324781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.401334 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -106.897 Base-Backbone interact. energy: 0.217 local terms energy: -107.406379 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -321.092131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.092131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532559 (E_RNA) where: Base-Base interactions energy: -205.115 where: short stacking energy: -82.750 Base-Backbone interact. energy: 0.929 local terms energy: -118.347048 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -295.614973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.614973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984376 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -78.299 Base-Backbone interact. energy: 3.610 local terms energy: -100.655419 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -23.191 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -482.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226437 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -132.361 Base-Backbone interact. energy: 4.706 local terms energy: -141.145325 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -460.578713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.578713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831555 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -117.346 Base-Backbone interact. energy: -1.338 local terms energy: -139.512290 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -408.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.915382 (E_RNA) where: Base-Base interactions energy: -275.162 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.783 local terms energy: -135.971212 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -371.213065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209822 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -112.013 Base-Backbone interact. energy: -1.207 local terms energy: -125.964672 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.729 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -375.811467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.442556 (E_RNA) where: Base-Base interactions energy: -245.799 where: short stacking energy: -105.224 Base-Backbone interact. energy: 0.484 local terms energy: -131.127553 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -24.203 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -352.615421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.615421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.381754 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -92.111 Base-Backbone interact. energy: 0.421 local terms energy: -131.297410 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 4.766 (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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -347.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.797561 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -98.442 Base-Backbone interact. energy: 3.772 local terms energy: -119.623280 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -315.977831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.342903 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.894 local terms energy: -114.014609 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -16.430 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -295.586489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.586489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.374090 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -82.365 Base-Backbone interact. energy: 3.053 local terms energy: -106.546259 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -310.477387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.477387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.636943 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -90.604 Base-Backbone interact. energy: -5.242 local terms energy: -116.305292 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -488.579562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.846476 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -134.173 Base-Backbone interact. energy: 4.557 local terms energy: -153.380867 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -446.810329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374478 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -132.550 Base-Backbone interact. energy: 4.807 local terms energy: -145.081047 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 9.564 (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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -445.014337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.014337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.895361 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.260 local terms energy: -136.877475 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -32.233 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -380.526033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.526033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.679695 (E_RNA) where: Base-Base interactions energy: -261.690 where: short stacking energy: -121.983 Base-Backbone interact. energy: 0.109 local terms energy: -125.098511 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -30.131 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -387.431145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.018777 (E_RNA) where: Base-Base interactions energy: -257.736 where: short stacking energy: -115.211 Base-Backbone interact. energy: -1.289 local terms energy: -133.993991 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -28.086 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -348.767783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.767783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.105002 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.763 local terms energy: -118.390314 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -339.000811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.000811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.756896 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -86.896 Base-Backbone interact. energy: -1.133 local terms energy: -119.448242 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -23.269 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -312.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.476591 (E_RNA) where: Base-Base interactions energy: -194.568 where: short stacking energy: -89.156 Base-Backbone interact. energy: -2.432 local terms energy: -118.475989 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -18.078 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -305.233547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.233547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772456 (E_RNA) where: Base-Base interactions energy: -194.817 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.203 local terms energy: -110.751697 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -310.540303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.540303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080147 (E_RNA) where: Base-Base interactions energy: -209.393 where: short stacking energy: -90.969 Base-Backbone interact. energy: 0.433 local terms energy: -107.120122 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -486.411499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.411499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.791824 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -138.406 Base-Backbone interact. energy: 7.825 local terms energy: -152.581426 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -27.980 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -455.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.931419 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -122.055 Base-Backbone interact. energy: 0.871 local terms energy: -142.792102 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 10.083 (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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -432.408636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.408636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.807098 (E_RNA) where: Base-Base interactions energy: -293.005 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.373 local terms energy: -143.429082 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -388.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.386913 (E_RNA) where: Base-Base interactions energy: -259.150 where: short stacking energy: -110.423 Base-Backbone interact. energy: -1.091 local terms energy: -134.145964 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -369.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.100915 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.572 local terms energy: -121.734998 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -27.773 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -376.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.667542 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.306 local terms energy: -134.634060 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -348.739399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.739399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.561320 (E_RNA) where: Base-Base interactions energy: -234.963 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.019 local terms energy: -116.579466 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -308.748690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.625126 (E_RNA) where: Base-Base interactions energy: -201.792 where: short stacking energy: -80.574 Base-Backbone interact. energy: -1.105 local terms energy: -109.728265 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 3.876 (S_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: 64 Temperature: 1.300000 Total energy: -305.513646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.513646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.697618 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.823 local terms energy: -94.187828 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -287.042214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.042214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380976 (E_RNA) where: Base-Base interactions energy: -181.981 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.170 local terms energy: -109.230623 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -15.923 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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -470.521466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303691 (E_RNA) where: Base-Base interactions energy: -332.905 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.850 local terms energy: -140.548582 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -441.345929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.345929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.374899 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.770 local terms energy: -133.311082 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -409.945864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.945864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.670698 (E_RNA) where: Base-Base interactions energy: -274.418 where: short stacking energy: -105.123 Base-Backbone interact. energy: -3.202 local terms energy: -135.050205 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -408.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.234546 (E_RNA) where: Base-Base interactions energy: -273.523 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.122 local terms energy: -136.589576 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -370.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171868 (E_RNA) where: Base-Base interactions energy: -249.751 where: short stacking energy: -110.028 Base-Backbone interact. energy: 2.994 local terms energy: -129.414623 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -28.505 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -374.689604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.689604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.467806 (E_RNA) where: Base-Base interactions energy: -246.949 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.832 local terms energy: -132.687266 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -336.989242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.989242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.140946 (E_RNA) where: Base-Base interactions energy: -202.258 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.568 local terms energy: -140.450894 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -26.859 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -332.819567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.819567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.099850 (E_RNA) where: Base-Base interactions energy: -214.920 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.584 local terms energy: -120.595807 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -288.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709300 (E_RNA) where: Base-Base interactions energy: -195.150 where: short stacking energy: -73.356 Base-Backbone interact. energy: -1.033 local terms energy: -96.525800 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -290.869484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.869484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.067073 (E_RNA) where: Base-Base interactions energy: -183.306 where: short stacking energy: -69.974 Base-Backbone interact. energy: -0.012 local terms energy: -110.749648 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 3.198 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -478.140698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.140698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531901 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -127.057 Base-Backbone interact. energy: -2.130 local terms energy: -140.367661 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -462.196258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.196258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940546 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -132.245 Base-Backbone interact. energy: 2.506 local terms energy: -130.555923 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -426.994642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.994642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.458311 (E_RNA) where: Base-Base interactions energy: -294.378 where: short stacking energy: -129.077 Base-Backbone interact. energy: -1.355 local terms energy: -131.725483 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -393.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.441422 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.890 local terms energy: -138.586935 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 7.982 (S_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: 66 Temperature: 1.100000 Total energy: -383.901798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.308174 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -120.971 Base-Backbone interact. energy: -1.859 local terms energy: -132.443979 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -356.223778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905608 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.565 local terms energy: -123.189958 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -327.246905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571754 (E_RNA) where: Base-Base interactions energy: -215.126 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.649 local terms energy: -116.795992 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -342.983507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.974012 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -115.589 Base-Backbone interact. energy: 1.147 local terms energy: -104.588046 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -24.994 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -301.494881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910679 (E_RNA) where: Base-Base interactions energy: -204.102 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.741 local terms energy: -102.067792 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -303.258704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.258704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874646 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.275 local terms energy: -107.720860 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -472.609439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.609439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512743 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -123.677 Base-Backbone interact. energy: -1.588 local terms energy: -137.246105 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -27.439 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -466.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614234 (E_RNA) where: Base-Base interactions energy: -334.186 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.965 local terms energy: -141.463922 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 10.248 (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: 67 Temperature: 1.000000 Total energy: -404.631800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.904101 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -127.506 Base-Backbone interact. energy: -2.381 local terms energy: -133.799402 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -365.364456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245532 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -106.074 Base-Backbone interact. energy: 0.278 local terms energy: -117.579855 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.385 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -381.661732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065953 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.606 local terms energy: -128.836181 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -339.093618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.093618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.652947 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -93.917 Base-Backbone interact. energy: 0.855 local terms energy: -127.683180 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 3.559 (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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -352.924916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.924916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.380895 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -108.111 Base-Backbone interact. energy: 2.467 local terms energy: -120.691492 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -24.149 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -305.447235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287705 (E_RNA) where: Base-Base interactions energy: -206.885 where: short stacking energy: -90.317 Base-Backbone interact. energy: 4.218 local terms energy: -106.621234 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 3.840 (S_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: 67 Temperature: 1.300000 Total energy: -349.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.240274 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.492 local terms energy: -132.491900 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -285.810262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.810262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.767480 (E_RNA) where: Base-Base interactions energy: -181.039 where: short stacking energy: -75.942 Base-Backbone interact. energy: 0.594 local terms energy: -106.322377 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -485.278796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907428 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.770 local terms energy: -142.231967 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 9.629 (S_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: 68 Temperature: 0.950000 Total energy: -480.174687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349969 (E_RNA) where: Base-Base interactions energy: -338.529 where: short stacking energy: -134.026 Base-Backbone interact. energy: -1.386 local terms energy: -141.434540 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -399.250892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.250892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.060176 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.913 local terms energy: -139.727251 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -376.751040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606068 (E_RNA) where: Base-Base interactions energy: -250.417 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.644 local terms energy: -131.545486 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -367.631452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.631452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.174640 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.951 local terms energy: -118.811361 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -366.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.993282 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -108.315 Base-Backbone interact. energy: -1.019 local terms energy: -128.785460 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -377.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006562 (E_RNA) where: Base-Base interactions energy: -270.481 where: short stacking energy: -106.653 Base-Backbone interact. energy: 3.176 local terms energy: -110.701567 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.964 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -309.936664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.936664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.450588 (E_RNA) where: Base-Base interactions energy: -214.392 where: short stacking energy: -82.489 Base-Backbone interact. energy: -1.039 local terms energy: -97.020216 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -296.373249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.085042 (E_RNA) where: Base-Base interactions energy: -200.389 where: short stacking energy: -87.938 Base-Backbone interact. energy: -2.151 local terms energy: -99.544779 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -11.766 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -310.858034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.858034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.294950 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.152 local terms energy: -103.159034 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -490.696738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.696738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145838 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -136.558 Base-Backbone interact. energy: 0.744 local terms energy: -145.756360 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -464.457850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.457850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692126 (E_RNA) where: Base-Base interactions energy: -335.284 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.197 local terms energy: -130.211185 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -23.857 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -421.198628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.364353 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.070 local terms energy: -130.392349 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -379.197237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.197237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.340907 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.827 local terms energy: -126.655314 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -27.432 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -366.123969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.123969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.765451 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.330 local terms energy: -128.091839 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -365.666022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873488 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -110.957 Base-Backbone interact. energy: 0.365 local terms energy: -115.425886 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -360.646899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.933566 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -112.000 Base-Backbone interact. energy: -2.390 local terms energy: -114.283098 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -24.569 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -337.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967206 (E_RNA) where: Base-Base interactions energy: -235.409 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.443 local terms energy: -110.114812 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 8.069 (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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -302.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.036443 (E_RNA) where: Base-Base interactions energy: -196.984 where: short stacking energy: -83.322 Base-Backbone interact. energy: 0.932 local terms energy: -113.985004 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 7.914 (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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -303.530388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.530388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.137059 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.444 local terms energy: -110.177859 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -484.870012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929233 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.916 local terms energy: -144.889985 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -455.890189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.890189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130180 (E_RNA) where: Base-Base interactions energy: -344.821 where: short stacking energy: -135.755 Base-Backbone interact. energy: 5.612 local terms energy: -116.921134 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -431.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.072955 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -123.653 Base-Backbone interact. energy: 0.666 local terms energy: -143.188712 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -408.238084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.238084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.959284 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -115.902 Base-Backbone interact. energy: -1.432 local terms energy: -135.557216 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 3.721 (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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -359.145704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624260 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -89.783 Base-Backbone interact. energy: 4.254 local terms energy: -125.040588 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -366.256314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631428 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.872 local terms energy: -112.119459 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -28.926 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -336.406660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.406660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.320235 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.227 local terms energy: -133.838212 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -345.928814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.928814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913997 (E_RNA) where: Base-Base interactions energy: -234.071 where: short stacking energy: -96.661 Base-Backbone interact. energy: -1.270 local terms energy: -116.573712 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -323.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.723380 (E_RNA) where: Base-Base interactions energy: -209.176 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.004 local terms energy: -115.543828 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -293.061017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.061017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.672393 (E_RNA) where: Base-Base interactions energy: -184.531 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.527 local terms energy: -113.614394 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -467.959429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.959429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538244 (E_RNA) where: Base-Base interactions energy: -341.542 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.545 local terms energy: -135.451661 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -429.614640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.614640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.880609 (E_RNA) where: Base-Base interactions energy: -283.787 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.209 local terms energy: -145.885245 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -437.026886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.026886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.678851 (E_RNA) where: Base-Base interactions energy: -298.877 where: short stacking energy: -118.568 Base-Backbone interact. energy: 0.151 local terms energy: -143.952591 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -408.918217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.918217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.176739 (E_RNA) where: Base-Base interactions energy: -289.692 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.919 local terms energy: -125.565677 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -373.648173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.648173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426139 (E_RNA) where: Base-Base interactions energy: -230.794 where: short stacking energy: -116.709 Base-Backbone interact. energy: 2.065 local terms energy: -145.697535 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -348.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.065510 (E_RNA) where: Base-Base interactions energy: -236.096 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.598 local terms energy: -112.372286 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -346.558756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952994 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -107.302 Base-Backbone interact. energy: -2.464 local terms energy: -105.720063 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -350.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.449427 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.889 local terms energy: -121.109901 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -310.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.373545 (E_RNA) where: Base-Base interactions energy: -199.502 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.958 local terms energy: -115.913317 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -295.940853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.940853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.613416 (E_RNA) where: Base-Base interactions energy: -206.606 where: short stacking energy: -85.187 Base-Backbone interact. energy: 1.042 local terms energy: -98.049101 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -8.670 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -476.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.384760 (E_RNA) where: Base-Base interactions energy: -344.477 where: short stacking energy: -130.251 Base-Backbone interact. energy: -1.660 local terms energy: -140.247766 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -434.722237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.722237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.081946 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -119.820 Base-Backbone interact. energy: 2.043 local terms energy: -134.291455 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -32.427 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -424.802234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265681 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.634 local terms energy: -143.134989 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -30.315 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -425.604271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.604271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.475455 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -125.430 Base-Backbone interact. energy: -1.038 local terms energy: -131.619549 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -355.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779818 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -99.205 Base-Backbone interact. energy: 1.827 local terms energy: -130.968217 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -369.570786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065140 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -103.712 Base-Backbone interact. energy: -1.310 local terms energy: -130.567683 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -27.590 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -363.958649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.958649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.371787 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.935 local terms energy: -121.769024 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -20.217 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -335.944219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.944219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.171853 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -83.014 Base-Backbone interact. energy: -1.329 local terms energy: -117.266906 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -17.683 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -292.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.287620 (E_RNA) where: Base-Base interactions energy: -201.396 where: short stacking energy: -81.393 Base-Backbone interact. energy: 1.974 local terms energy: -93.865665 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -316.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.436023 (E_RNA) where: Base-Base interactions energy: -212.988 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.229 local terms energy: -110.219327 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -474.002624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.002624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403768 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.910 local terms energy: -135.182174 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -413.042258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.042258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.275254 (E_RNA) where: Base-Base interactions energy: -277.522 where: short stacking energy: -120.468 Base-Backbone interact. energy: -0.299 local terms energy: -138.454331 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -31.924 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -422.702024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.778024 (E_RNA) where: Base-Base interactions energy: -281.286 where: short stacking energy: -119.573 Base-Backbone interact. energy: 0.766 local terms energy: -142.257880 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -429.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.876484 (E_RNA) where: Base-Base interactions energy: -308.156 where: short stacking energy: -129.370 Base-Backbone interact. energy: 0.763 local terms energy: -122.483357 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -352.283766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.283766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.070525 (E_RNA) where: Base-Base interactions energy: -235.525 where: short stacking energy: -116.860 Base-Backbone interact. energy: 1.291 local terms energy: -120.837344 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -375.558653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.558653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399818 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -113.061 Base-Backbone interact. energy: 6.570 local terms energy: -136.978824 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -337.700852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395390 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -97.695 Base-Backbone interact. energy: 5.416 local terms energy: -130.675436 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -21.277 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -310.152283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.152283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.991467 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.464 local terms energy: -108.901514 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -13.189 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -314.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.268481 (E_RNA) where: Base-Base interactions energy: -209.637 where: short stacking energy: -84.517 Base-Backbone interact. energy: -1.052 local terms energy: -109.579076 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -326.616773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.871676 (E_RNA) where: Base-Base interactions energy: -221.943 where: short stacking energy: -85.801 Base-Backbone interact. energy: 0.445 local terms energy: -113.373761 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -482.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560181 (E_RNA) where: Base-Base interactions energy: -353.391 where: short stacking energy: -135.825 Base-Backbone interact. energy: 1.185 local terms energy: -138.354113 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -413.577394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.577394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344121 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -120.286 Base-Backbone interact. energy: 0.213 local terms energy: -141.149293 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -34.051 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -428.157793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427728 (E_RNA) where: Base-Base interactions energy: -293.141 where: short stacking energy: -116.797 Base-Backbone interact. energy: -1.177 local terms energy: -134.109725 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -384.390968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.118168 (E_RNA) where: Base-Base interactions energy: -248.662 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.590 local terms energy: -135.865987 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -31.360 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -378.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.316902 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -117.151 Base-Backbone interact. energy: 1.089 local terms energy: -130.183183 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -29.300 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -393.258208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.258208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.191196 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -117.346 Base-Backbone interact. energy: -1.147 local terms energy: -134.172017 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -321.876665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.876665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309467 (E_RNA) where: Base-Base interactions energy: -231.234 where: short stacking energy: -78.895 Base-Backbone interact. energy: 0.610 local terms energy: -91.685367 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -13.273 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -317.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043848 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -85.152 Base-Backbone interact. energy: -1.091 local terms energy: -108.306101 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -310.006862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.006862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.268801 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -92.114 Base-Backbone interact. energy: 3.057 local terms energy: -98.607081 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -287.812004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.812004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.017992 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -77.890 Base-Backbone interact. energy: 1.112 local terms energy: -101.927826 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -17.920 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -484.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.646190 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.473 local terms energy: -141.703571 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -452.230653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772433 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -140.765 Base-Backbone interact. energy: -1.078 local terms energy: -140.809577 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -34.528 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -417.470891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.470891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486893 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -128.709 Base-Backbone interact. energy: -1.196 local terms energy: -140.821356 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -384.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.126180 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.975 local terms energy: -128.039715 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -19.364 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -380.397704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.102147 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -104.813 Base-Backbone interact. energy: 1.285 local terms energy: -139.696107 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -30.327 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -360.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287006 (E_RNA) where: Base-Base interactions energy: -232.498 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.852 local terms energy: -131.936537 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -323.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.478391 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -81.457 Base-Backbone interact. energy: 4.802 local terms energy: -112.068272 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -337.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.431370 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -74.664 Base-Backbone interact. energy: -2.402 local terms energy: -121.954869 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -309.920379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.920379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.403052 (E_RNA) where: Base-Base interactions energy: -205.462 where: short stacking energy: -83.048 Base-Backbone interact. energy: -0.747 local terms energy: -104.194646 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -11.302 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -305.026800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.026800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627546 (E_RNA) where: Base-Base interactions energy: -201.136 where: short stacking energy: -87.191 Base-Backbone interact. energy: 0.045 local terms energy: -110.537340 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 6.601 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -473.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478093 (E_RNA) where: Base-Base interactions energy: -335.275 where: short stacking energy: -132.440 Base-Backbone interact. energy: -1.246 local terms energy: -140.957895 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -34.657 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -433.433451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.433451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.334407 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.460 local terms energy: -134.950663 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -31.564 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -409.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.351728 (E_RNA) where: Base-Base interactions energy: -281.973 where: short stacking energy: -126.143 Base-Backbone interact. energy: -1.011 local terms energy: -131.367763 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 4.378 (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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -370.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.701342 (E_RNA) where: Base-Base interactions energy: -237.432 where: short stacking energy: -118.007 Base-Backbone interact. energy: -1.438 local terms energy: -134.830992 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -26.893 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -376.521513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589965 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -106.043 Base-Backbone interact. energy: 1.353 local terms energy: -124.925495 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -24.313 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -370.335272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.335272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.021547 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.552 local terms energy: -119.926163 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -339.363003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.363003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.550384 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.522 local terms energy: -114.342084 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -306.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.981076 (E_RNA) where: Base-Base interactions energy: -206.026 where: short stacking energy: -74.000 Base-Backbone interact. energy: 1.548 local terms energy: -102.503259 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -317.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.629825 (E_RNA) where: Base-Base interactions energy: -205.317 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.679 local terms energy: -117.634169 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 6.403 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -288.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.290521 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -78.861 Base-Backbone interact. energy: -1.920 local terms energy: -96.669610 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -11.973 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -471.675218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.675218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.660543 (E_RNA) where: Base-Base interactions energy: -339.700 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.610 local terms energy: -136.350229 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.468 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -439.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.310906 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.419 local terms energy: -130.301671 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -430.886275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.886275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939260 (E_RNA) where: Base-Base interactions energy: -285.656 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.575 local terms energy: -144.708606 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -390.139155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.139155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.357624 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -112.954 Base-Backbone interact. energy: -1.680 local terms energy: -130.417952 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -371.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658623 (E_RNA) where: Base-Base interactions energy: -251.926 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.811 local terms energy: -123.921987 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 5.627 (S_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: 77 Temperature: 1.150000 Total energy: -375.390854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491097 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -112.498 Base-Backbone interact. energy: -1.405 local terms energy: -108.939123 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -348.485470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.054048 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -97.095 Base-Backbone interact. energy: 0.296 local terms energy: -121.528953 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 7.569 (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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -324.068572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.068572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.924939 (E_RNA) where: Base-Base interactions energy: -214.415 where: short stacking energy: -76.674 Base-Backbone interact. energy: -3.035 local terms energy: -109.474578 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -15.751 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -312.955841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.957140 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.772 local terms energy: -94.483325 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -283.648864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.648864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.316389 (E_RNA) where: Base-Base interactions energy: -185.971 where: short stacking energy: -79.497 Base-Backbone interact. energy: 1.862 local terms energy: -102.208084 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -17.524 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -473.659668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.357277 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -125.665 Base-Backbone interact. energy: -0.436 local terms energy: -155.508168 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 6.698 (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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -461.992035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920437 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.807 local terms energy: -138.104823 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -436.704993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.881733 (E_RNA) where: Base-Base interactions energy: -296.953 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.773 local terms energy: -139.155648 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -392.920754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.920754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.233525 (E_RNA) where: Base-Base interactions energy: -268.941 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.012 local terms energy: -132.279830 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 8.313 (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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -359.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.572238 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.576 local terms energy: -128.526347 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -26.117 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -367.012760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136196 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.377 local terms energy: -128.336972 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 4.123 (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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -373.269443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.269443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122362 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.673 local terms energy: -126.237782 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -340.567400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.567400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297327 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -96.393 Base-Backbone interact. energy: 1.572 local terms energy: -135.714392 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -22.512 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -307.587825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.587825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.718758 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.617 local terms energy: -105.579252 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -15.769 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -286.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.685937 (E_RNA) where: Base-Base interactions energy: -192.393 where: short stacking energy: -66.049 Base-Backbone interact. energy: -1.518 local terms energy: -93.775038 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -452.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409219 (E_RNA) where: Base-Base interactions energy: -304.929 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.474 local terms energy: -152.005879 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -30.817 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -444.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.106496 (E_RNA) where: Base-Base interactions energy: -293.611 where: short stacking energy: -129.556 Base-Backbone interact. energy: 1.096 local terms energy: -152.591522 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.604 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -446.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.027089 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -119.148 Base-Backbone interact. energy: 1.094 local terms energy: -139.776134 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -393.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576085 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.828 local terms energy: -133.777688 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -27.553 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -396.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746078 (E_RNA) where: Base-Base interactions energy: -270.654 where: short stacking energy: -116.815 Base-Backbone interact. energy: -1.215 local terms energy: -131.877501 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 7.740 (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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -358.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797285 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -115.532 Base-Backbone interact. energy: -1.005 local terms energy: -117.307873 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -337.655365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.655365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.838420 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -92.242 Base-Backbone interact. energy: 0.718 local terms energy: -114.704941 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -20.685 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -318.190133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.139572 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -85.553 Base-Backbone interact. energy: 0.343 local terms energy: -114.687467 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -305.286165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.850256 (E_RNA) where: Base-Base interactions energy: -192.255 where: short stacking energy: -87.757 Base-Backbone interact. energy: 0.653 local terms energy: -115.248568 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 1.564 (S_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: 79 Temperature: 1.350000 Total energy: -317.536782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.536782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.030553 (E_RNA) where: Base-Base interactions energy: -205.932 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.595 local terms energy: -119.504209 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 8.494 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -456.161551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.161551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.480106 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.221 local terms energy: -145.830611 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -31.845 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -431.928977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.072022 (E_RNA) where: Base-Base interactions energy: -286.628 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.708 local terms energy: -150.735628 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.626 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -449.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.132292 (E_RNA) where: Base-Base interactions energy: -325.487 where: short stacking energy: -120.526 Base-Backbone interact. energy: -1.550 local terms energy: -127.095133 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -386.688796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259034 (E_RNA) where: Base-Base interactions energy: -258.002 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.633 local terms energy: -128.623866 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -358.219365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.901666 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -83.813 Base-Backbone interact. energy: -1.759 local terms energy: -132.172432 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -359.966401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605269 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -104.420 Base-Backbone interact. energy: 0.560 local terms energy: -121.137938 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -21.498 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -363.862324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.862324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873963 (E_RNA) where: Base-Base interactions energy: -248.639 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.594 local terms energy: -115.641925 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -19.124 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -315.192617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988901 (E_RNA) where: Base-Base interactions energy: -204.490 where: short stacking energy: -92.811 Base-Backbone interact. energy: 0.056 local terms energy: -113.555352 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -20.980 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -299.836496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.836496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.548311 (E_RNA) where: Base-Base interactions energy: -199.115 where: short stacking energy: -73.257 Base-Backbone interact. energy: 0.611 local terms energy: -103.044507 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -285.014256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.014256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522054 (E_RNA) where: Base-Base interactions energy: -196.213 where: short stacking energy: -71.371 Base-Backbone interact. energy: 2.640 local terms energy: -91.949431 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -13.015 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -445.010348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.010348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193736 (E_RNA) where: Base-Base interactions energy: -297.805 where: short stacking energy: -130.515 Base-Backbone interact. energy: 1.246 local terms energy: -152.634543 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -36.763 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -460.542460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.885151 (E_RNA) where: Base-Base interactions energy: -331.845 where: short stacking energy: -118.579 Base-Backbone interact. energy: 0.110 local terms energy: -133.150323 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -412.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.540998 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.193 local terms energy: -138.421782 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -27.822 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -396.076994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.743819 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -117.911 Base-Backbone interact. energy: 6.422 local terms energy: -142.631433 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -28.648 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -350.013199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.794746 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -99.294 Base-Backbone interact. energy: -1.364 local terms energy: -118.866068 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -366.429741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.429741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.812208 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -104.056 Base-Backbone interact. energy: -1.105 local terms energy: -120.655026 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.622 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -367.433824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.433824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298986 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -102.933 Base-Backbone interact. energy: -1.109 local terms energy: -122.895682 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.430 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -337.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.782407 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -102.861 Base-Backbone interact. energy: -1.234 local terms energy: -105.432597 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -297.108181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.108181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115435 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.636 local terms energy: -94.882512 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -17.343 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -309.556874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.556874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.206064 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -95.174 Base-Backbone interact. energy: 1.048 local terms energy: -114.835634 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -464.593529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.436411 (E_RNA) where: Base-Base interactions energy: -327.808 where: short stacking energy: -124.290 Base-Backbone interact. energy: 2.338 local terms energy: -142.966059 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -31.357 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -425.634976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.634976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.231266 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -118.334 Base-Backbone interact. energy: -1.371 local terms energy: -140.756748 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 7.596 (S_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: -415.629919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.629919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742270 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -112.041 Base-Backbone interact. energy: 0.271 local terms energy: -144.831791 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -26.488 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -410.842680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.842680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.169450 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -119.385 Base-Backbone interact. energy: 0.142 local terms energy: -129.854872 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -31.517 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -388.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610137 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -112.423 Base-Backbone interact. energy: 3.262 local terms energy: -132.766178 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -347.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.135793 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -103.613 Base-Backbone interact. energy: -1.181 local terms energy: -118.435649 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -28.029 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -342.507138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.507138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.646311 (E_RNA) where: Base-Base interactions energy: -222.015 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.272 local terms energy: -126.358704 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -25.513 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -324.023793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.023793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.016832 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -92.422 Base-Backbone interact. energy: -1.873 local terms energy: -104.404785 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -27.407 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -300.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.358566 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -81.356 Base-Backbone interact. energy: 0.385 local terms energy: -104.625206 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -299.977324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.508438 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.758 local terms energy: -104.028114 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 1.531 (S_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: 83 Temperature: 0.900000 Total energy: -466.552974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.552974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493637 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.608 local terms energy: -127.371242 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -455.795308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.920654 (E_RNA) where: Base-Base interactions energy: -310.431 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.854 local terms energy: -144.635954 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -33.780 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -414.417184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.186808 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -125.498 Base-Backbone interact. energy: -1.298 local terms energy: -130.574050 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -384.633978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.028180 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.629 local terms energy: -133.386667 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 1.394 (S_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: 83 Temperature: 1.100000 Total energy: -385.322321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.215784 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -117.898 Base-Backbone interact. energy: 0.365 local terms energy: -133.171508 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 3.893 (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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -338.901144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.901144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.898187 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -92.541 Base-Backbone interact. energy: 0.655 local terms energy: -125.596145 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -21.244 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -343.843736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.843736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.280593 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -101.196 Base-Backbone interact. energy: 0.754 local terms energy: -121.786478 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -22.765 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -325.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825478 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.049 local terms energy: -124.534120 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -19.052 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -300.408995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.563977 (E_RNA) where: Base-Base interactions energy: -208.284 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.244 local terms energy: -93.035564 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -303.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381394 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -85.122 Base-Backbone interact. energy: 1.981 local terms energy: -118.370896 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -18.724 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -469.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937500 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.814 local terms energy: -123.834906 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 3.983 (S_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: 84 Temperature: 0.950000 Total energy: -468.778701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028949 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -114.485 Base-Backbone interact. energy: -1.523 local terms energy: -136.784641 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -422.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.865277 (E_RNA) where: Base-Base interactions energy: -283.860 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.949 local terms energy: -138.055535 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -423.309134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.309134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951781 (E_RNA) where: Base-Base interactions energy: -298.405 where: short stacking energy: -123.065 Base-Backbone interact. energy: -1.041 local terms energy: -128.505506 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -26.712 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -362.998853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429412 (E_RNA) where: Base-Base interactions energy: -235.278 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.338 local terms energy: -133.813799 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -34.538 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -352.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.562884 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -91.788 Base-Backbone interact. energy: -1.656 local terms energy: -129.185770 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 7.741 (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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -363.023238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.023238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572455 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.789 local terms energy: -135.371604 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -319.664212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.664212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297697 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.112 local terms energy: -105.619766 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -16.116 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -307.468868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.468868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635007 (E_RNA) where: Base-Base interactions energy: -195.783 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.546 local terms energy: -112.305763 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -293.692555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.692555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065668 (E_RNA) where: Base-Base interactions energy: -187.799 where: short stacking energy: -73.117 Base-Backbone interact. energy: 1.064 local terms energy: -108.331085 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -15.945 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -474.041244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.146487 (E_RNA) where: Base-Base interactions energy: -342.831 where: short stacking energy: -122.658 Base-Backbone interact. energy: -1.576 local terms energy: -133.739914 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -435.537090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.537090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673937 (E_RNA) where: Base-Base interactions energy: -310.314 where: short stacking energy: -121.488 Base-Backbone interact. energy: 6.188 local terms energy: -131.547232 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -430.628074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.900516 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -118.672 Base-Backbone interact. energy: -2.003 local terms energy: -129.956492 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -422.337653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.137377 (E_RNA) where: Base-Base interactions energy: -286.365 where: short stacking energy: -123.439 Base-Backbone interact. energy: -2.655 local terms energy: -140.117342 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 6.800 (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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -373.100526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.100526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718588 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -106.185 Base-Backbone interact. energy: -1.947 local terms energy: -131.751592 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -339.240252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858144 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -96.082 Base-Backbone interact. energy: 0.580 local terms energy: -117.141820 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -15.483 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -335.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.874499 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.753 local terms energy: -128.966885 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -21.403 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -310.875196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.875196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.476107 (E_RNA) where: Base-Base interactions energy: -194.368 where: short stacking energy: -80.717 Base-Backbone interact. energy: -1.174 local terms energy: -118.934856 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -309.968388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.968388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.514713 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -85.357 Base-Backbone interact. energy: 4.035 local terms energy: -122.650044 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -19.852 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -299.869104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.869104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921655 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -84.581 Base-Backbone interact. energy: 2.578 local terms energy: -111.316410 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -21.402 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -478.167328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.167328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.390256 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -121.925 Base-Backbone interact. energy: -0.975 local terms energy: -131.318215 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -26.034 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: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -429.665482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.665482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.275578 (E_RNA) where: Base-Base interactions energy: -299.321 where: short stacking energy: -123.274 Base-Backbone interact. energy: 1.580 local terms energy: -132.534774 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -426.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.956830 (E_RNA) where: Base-Base interactions energy: -292.770 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.933 local terms energy: -136.253909 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.048 (S_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: 86 Temperature: 1.050000 Total energy: -412.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.009333 (E_RNA) where: Base-Base interactions energy: -278.912 where: short stacking energy: -120.377 Base-Backbone interact. energy: -1.038 local terms energy: -133.059624 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -363.543718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.593034 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -105.115 Base-Backbone interact. energy: 0.017 local terms energy: -113.715883 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 4.049 (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: 86 Temperature: 1.150000 Total energy: -355.113260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.113260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.197798 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.292 local terms energy: -120.814611 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -331.546788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.546788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697951 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -93.486 Base-Backbone interact. energy: 0.060 local terms energy: -120.792979 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -319.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.350994 (E_RNA) where: Base-Base interactions energy: -215.120 where: short stacking energy: -92.611 Base-Backbone interact. energy: -1.199 local terms energy: -105.032380 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -23.379 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -308.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799752 (E_RNA) where: Base-Base interactions energy: -203.449 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.617 local terms energy: -104.733866 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -295.304522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.304522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.866544 (E_RNA) where: Base-Base interactions energy: -175.433 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.489 local terms energy: -120.944809 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 1.562 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -455.797186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.797186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715429 (E_RNA) where: Base-Base interactions energy: -319.118 where: short stacking energy: -111.506 Base-Backbone interact. energy: 1.860 local terms energy: -143.457159 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -451.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421710 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.372 local terms energy: -146.592306 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -32.402 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -392.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966024 (E_RNA) where: Base-Base interactions energy: -268.598 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.072 local terms energy: -126.296004 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -23.755 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -416.878880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.878880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.181764 (E_RNA) where: Base-Base interactions energy: -271.192 where: short stacking energy: -121.410 Base-Backbone interact. energy: 0.065 local terms energy: -146.054990 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -347.237491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.237491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993642 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -90.800 Base-Backbone interact. energy: -2.039 local terms energy: -106.998281 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -13.905 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -354.422391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.422391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.668522 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.735 local terms energy: -107.830162 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -339.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158749 (E_RNA) where: Base-Base interactions energy: -218.609 where: short stacking energy: -93.055 Base-Backbone interact. energy: 0.270 local terms energy: -127.819427 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -30.225 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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -317.542975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.542975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.880627 (E_RNA) where: Base-Base interactions energy: -207.260 where: short stacking energy: -81.016 Base-Backbone interact. energy: 0.336 local terms energy: -110.956565 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -304.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.901746 (E_RNA) where: Base-Base interactions energy: -203.929 where: short stacking energy: -93.862 Base-Backbone interact. energy: -0.321 local terms energy: -105.651490 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -283.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.150119 (E_RNA) where: Base-Base interactions energy: -178.736 where: short stacking energy: -89.671 Base-Backbone interact. energy: 0.910 local terms energy: -107.324438 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -20.875 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -451.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.641713 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -115.589 Base-Backbone interact. energy: 0.657 local terms energy: -154.291982 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -454.975477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.975477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.372174 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -128.015 Base-Backbone interact. energy: -1.567 local terms energy: -127.749132 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -31.853 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -424.190690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407938 (E_RNA) where: Base-Base interactions energy: -287.436 where: short stacking energy: -134.494 Base-Backbone interact. energy: -1.383 local terms energy: -135.588334 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -392.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.139887 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.186 local terms energy: -134.577839 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -359.940449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320357 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.803 local terms energy: -118.784188 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -358.875160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.875160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157785 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.803 local terms energy: -107.754386 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -339.200886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727739 (E_RNA) where: Base-Base interactions energy: -221.888 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.126 local terms energy: -117.713572 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -19.149 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -313.759813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.759813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.220956 (E_RNA) where: Base-Base interactions energy: -192.752 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.233 local terms energy: -124.235212 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -20.103 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -299.013635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006422 (E_RNA) where: Base-Base interactions energy: -197.717 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.239 local terms energy: -109.050993 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -286.960657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.960657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.599701 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.566 local terms energy: -103.155280 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -13.899 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -466.016588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.016588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.304120 (E_RNA) where: Base-Base interactions energy: -322.149 where: short stacking energy: -128.884 Base-Backbone interact. energy: -2.231 local terms energy: -147.924125 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -433.927131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.927131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.318582 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -112.139 Base-Backbone interact. energy: -1.019 local terms energy: -136.361437 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -415.519625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.519625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.820374 (E_RNA) where: Base-Base interactions energy: -283.403 where: short stacking energy: -120.881 Base-Backbone interact. energy: 0.590 local terms energy: -136.007006 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -392.210849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128751 (E_RNA) where: Base-Base interactions energy: -268.133 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.143 local terms energy: -125.853507 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -385.609483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672743 (E_RNA) where: Base-Base interactions energy: -267.458 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.558 local terms energy: -122.656854 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -21.248 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -381.393041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734810 (E_RNA) where: Base-Base interactions energy: -271.326 where: short stacking energy: -109.323 Base-Backbone interact. energy: -2.274 local terms energy: -112.134676 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -318.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.287974 (E_RNA) where: Base-Base interactions energy: -219.075 where: short stacking energy: -88.849 Base-Backbone interact. energy: 0.939 local terms energy: -101.151394 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -13.415 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -327.571380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.571380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.212499 (E_RNA) where: Base-Base interactions energy: -219.374 where: short stacking energy: -89.914 Base-Backbone interact. energy: 0.347 local terms energy: -113.186221 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -321.983749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.418382 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -88.590 Base-Backbone interact. energy: 0.097 local terms energy: -121.653930 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -283.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.783160 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -78.352 Base-Backbone interact. energy: -1.286 local terms energy: -99.737273 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -460.414587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.414587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.787019 (E_RNA) where: Base-Base interactions energy: -318.251 where: short stacking energy: -124.648 Base-Backbone interact. energy: -1.804 local terms energy: -140.732050 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -34.630 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: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -452.372242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.372242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178876 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -124.977 Base-Backbone interact. energy: -1.615 local terms energy: -141.801916 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -31.678 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -423.275008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.275008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696719 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.175 local terms energy: -138.529189 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 4.422 (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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -386.435832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.435832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122498 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.637 local terms energy: -150.522271 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -35.654 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -385.053968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405766 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.862 local terms energy: -121.412265 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.941 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -348.047787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.047787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256929 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -100.390 Base-Backbone interact. energy: 1.153 local terms energy: -118.348713 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -329.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.261653 (E_RNA) where: Base-Base interactions energy: -214.580 where: short stacking energy: -78.296 Base-Backbone interact. energy: -1.310 local terms energy: -114.371794 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -343.738721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343842 (E_RNA) where: Base-Base interactions energy: -228.286 where: short stacking energy: -98.290 Base-Backbone interact. energy: -1.953 local terms energy: -120.105230 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 6.605 (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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -314.857688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508812 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.893 local terms energy: -115.257275 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -313.149256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.149256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.026809 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -89.732 Base-Backbone interact. energy: 0.374 local terms energy: -104.192633 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -459.520369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997440 (E_RNA) where: Base-Base interactions energy: -310.164 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.503 local terms energy: -149.330145 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -32.265 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -442.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.162981 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.030 local terms energy: -134.667003 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -402.058114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.058114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.069452 (E_RNA) where: Base-Base interactions energy: -279.896 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.807 local terms energy: -127.366170 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -34.370 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -390.642005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.452122 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -105.075 Base-Backbone interact. energy: 0.077 local terms energy: -136.753467 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 9.810 (S_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: 91 Temperature: 1.100000 Total energy: -362.160616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.160616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.013143 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.093 local terms energy: -122.689230 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -335.322218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.467554 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -103.343 Base-Backbone interact. energy: 0.357 local terms energy: -130.919409 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -321.133713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.133713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.461150 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -91.923 Base-Backbone interact. energy: 2.341 local terms energy: -118.278411 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -308.579991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.834197 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -81.805 Base-Backbone interact. energy: -1.345 local terms energy: -111.628764 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -328.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460533 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -91.731 Base-Backbone interact. energy: 0.737 local terms energy: -122.289676 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -318.415234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.415234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857712 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.974 local terms energy: -104.078992 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -24.671 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -468.464096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.464096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.877062 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.141 local terms energy: -149.467358 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 4.413 (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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -469.576940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.321603 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.075 local terms energy: -133.682889 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -30.534 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -404.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.947913 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -119.925 Base-Backbone interact. energy: -1.515 local terms energy: -139.379203 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 4.418 (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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -373.241110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460754 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.849 local terms energy: -133.401694 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -362.392190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.392190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.864225 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.309 local terms energy: -120.018367 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -348.315975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.315975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567621 (E_RNA) where: Base-Base interactions energy: -225.518 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.805 local terms energy: -123.244084 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -349.446462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.446462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.515740 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -104.994 Base-Backbone interact. energy: -1.263 local terms energy: -117.112258 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -319.729194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177131 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -86.219 Base-Backbone interact. energy: 1.196 local terms energy: -104.745968 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -310.404931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.404931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.731303 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -92.138 Base-Backbone interact. energy: -1.520 local terms energy: -98.729785 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -17.993 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: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -297.653602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.653602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.514735 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.513 local terms energy: -119.033198 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -11.660 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -441.925211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305084 (E_RNA) where: Base-Base interactions energy: -316.826 where: short stacking energy: -131.913 Base-Backbone interact. energy: 0.861 local terms energy: -132.340600 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 6.380 (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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -460.376203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.376203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.711971 (E_RNA) where: Base-Base interactions energy: -315.702 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.866 local terms energy: -144.144293 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -400.992179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.992179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.920592 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -111.884 Base-Backbone interact. energy: -1.093 local terms energy: -138.162694 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -400.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.845023 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.824 local terms energy: -117.659409 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -358.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.845348 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -98.463 Base-Backbone interact. energy: -1.089 local terms energy: -123.081802 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -353.995712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760759 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -92.255 Base-Backbone interact. energy: -1.026 local terms energy: -135.599783 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -346.865737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.865737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.131867 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -79.934 Base-Backbone interact. energy: 0.914 local terms energy: -116.122447 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -19.790 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -327.037731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951479 (E_RNA) where: Base-Base interactions energy: -205.498 where: short stacking energy: -78.178 Base-Backbone interact. energy: -1.336 local terms energy: -128.117585 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -318.295391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.036885 (E_RNA) where: Base-Base interactions energy: -225.426 where: short stacking energy: -97.239 Base-Backbone interact. energy: 11.254 local terms energy: -104.865641 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -299.742776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.712131 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -75.820 Base-Backbone interact. energy: -1.050 local terms energy: -99.000192 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -9.533 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -468.500853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.500853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.557910 (E_RNA) where: Base-Base interactions energy: -326.789 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.550 local terms energy: -141.219245 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -435.725801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.725801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.869121 (E_RNA) where: Base-Base interactions energy: -290.103 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.398 local terms energy: -153.163784 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -428.542878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.542878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.789122 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.531 local terms energy: -133.022584 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -31.782 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -390.259818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.726450 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.297 local terms energy: -139.321463 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 9.467 (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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -340.395016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.395016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.094245 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.459 local terms energy: -113.249321 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -360.866216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373992 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -118.855 Base-Backbone interact. energy: 2.318 local terms energy: -121.196732 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -347.327447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.327447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271941 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -88.818 Base-Backbone interact. energy: -1.119 local terms energy: -116.691618 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 1.944 (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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -326.400031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.400031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745332 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -89.184 Base-Backbone interact. energy: 2.259 local terms energy: -108.813528 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -318.876879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.876879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.553061 (E_RNA) where: Base-Base interactions energy: -205.228 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.939 local terms energy: -114.386027 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -282.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.468722 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -75.448 Base-Backbone interact. energy: 2.316 local terms energy: -101.995119 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -471.753975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.042440 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.338 local terms energy: -145.086506 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -432.561532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.561532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375729 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -130.423 Base-Backbone interact. energy: 0.050 local terms energy: -144.794394 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 3.814 (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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -446.689044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155356 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -127.675 Base-Backbone interact. energy: -2.422 local terms energy: -137.629523 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -28.944 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -384.540745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.540745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393997 (E_RNA) where: Base-Base interactions energy: -250.299 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.760 local terms energy: -134.335333 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -386.535207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769955 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.254 local terms energy: -138.603073 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -363.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690436 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -109.898 Base-Backbone interact. energy: 1.476 local terms energy: -127.760771 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 11.721 (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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -321.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.138794 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -87.629 Base-Backbone interact. energy: -2.821 local terms energy: -107.780064 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 3.738 (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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -305.470592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.470592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884944 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -88.069 Base-Backbone interact. energy: -1.203 local terms energy: -105.726089 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -314.755446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.755446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905895 (E_RNA) where: Base-Base interactions energy: -204.935 where: short stacking energy: -83.621 Base-Backbone interact. energy: 0.057 local terms energy: -116.027936 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 6.150 (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: 95 Temperature: 1.350000 Total energy: -302.484601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.484601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.273293 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.479 local terms energy: -104.865901 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -478.004429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.004429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280513 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.457 local terms energy: -132.503211 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -424.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.722887 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -123.706 Base-Backbone interact. energy: -1.059 local terms energy: -136.499276 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -392.226085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.226085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.979513 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -111.829 Base-Backbone interact. energy: -1.151 local terms energy: -132.271374 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -24.021 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -412.684459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.036341 (E_RNA) where: Base-Base interactions energy: -285.588 where: short stacking energy: -112.305 Base-Backbone interact. energy: -3.386 local terms energy: -125.061907 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 1.352 (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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -368.017448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137710 (E_RNA) where: Base-Base interactions energy: -243.066 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.896 local terms energy: -131.175824 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -27.478 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -346.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.917711 (E_RNA) where: Base-Base interactions energy: -225.111 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.585 local terms energy: -126.221926 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -28.051 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -317.609444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.609444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.300101 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -85.280 Base-Backbone interact. energy: -1.418 local terms energy: -116.494809 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 1.691 (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: 96 Temperature: 1.250000 Total energy: -319.126917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.126917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003820 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.100 local terms energy: -114.441094 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -312.993236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.993236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777017 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -81.959 Base-Backbone interact. energy: 0.554 local terms energy: -103.564126 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -333.102388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.381021 (E_RNA) where: Base-Base interactions energy: -231.788 where: short stacking energy: -88.520 Base-Backbone interact. energy: -0.725 local terms energy: -101.867890 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -460.608729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.608729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839941 (E_RNA) where: Base-Base interactions energy: -323.405 where: short stacking energy: -125.197 Base-Backbone interact. energy: 0.449 local terms energy: -137.883580 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -414.876421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959257 (E_RNA) where: Base-Base interactions energy: -273.299 where: short stacking energy: -125.589 Base-Backbone interact. energy: -1.270 local terms energy: -142.390266 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -403.204608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.204608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.414231 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -110.632 Base-Backbone interact. energy: -1.210 local terms energy: -131.618634 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -405.565270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.936999 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.889 local terms energy: -143.087637 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -365.627360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.627360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357114 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -100.084 Base-Backbone interact. energy: -0.828 local terms energy: -125.033966 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -345.735037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.610395 (E_RNA) where: Base-Base interactions energy: -222.972 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.536 local terms energy: -127.102446 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -333.928064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.928064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.865051 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -110.705 Base-Backbone interact. energy: 1.719 local terms energy: -106.394428 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -346.116175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.116175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.778875 (E_RNA) where: Base-Base interactions energy: -228.723 where: short stacking energy: -93.579 Base-Backbone interact. energy: 0.624 local terms energy: -119.680311 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 1.663 (S_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: 97 Temperature: 1.300000 Total energy: -322.632993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.641588 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.246 local terms energy: -116.789230 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -324.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265088 (E_RNA) where: Base-Base interactions energy: -213.583 where: short stacking energy: -87.837 Base-Backbone interact. energy: -2.385 local terms energy: -110.297348 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -483.843510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052955 (E_RNA) where: Base-Base interactions energy: -347.892 where: short stacking energy: -127.009 Base-Backbone interact. energy: -0.337 local terms energy: -135.823578 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -415.468858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.468858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.080334 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.007 local terms energy: -125.059642 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -25.592 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -423.099811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.099811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.020843 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -114.584 Base-Backbone interact. energy: -1.091 local terms energy: -139.261411 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.961 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -391.074963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.902204 (E_RNA) where: Base-Base interactions energy: -263.969 where: short stacking energy: -103.458 Base-Backbone interact. energy: 0.708 local terms energy: -128.640960 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -371.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742976 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.894 local terms energy: -131.527810 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 2.541 (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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -374.653791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390404 (E_RNA) where: Base-Base interactions energy: -249.335 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.299 local terms energy: -130.755681 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -23.308 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -325.578404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.578404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066502 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.994 local terms energy: -103.094691 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -316.533714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.533714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.309639 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -96.639 Base-Backbone interact. energy: -0.183 local terms energy: -96.995963 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 4.776 (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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -313.356474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893104 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.524 local terms energy: -109.201387 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 4.537 (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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -310.797404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088867 (E_RNA) where: Base-Base interactions energy: -206.035 where: short stacking energy: -82.348 Base-Backbone interact. energy: -1.022 local terms energy: -109.032529 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -494.503200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.503200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827396 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -123.351 Base-Backbone interact. energy: 0.132 local terms energy: -142.325450 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -440.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121131 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.346 local terms energy: -131.493311 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -34.175 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -413.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.769284 (E_RNA) where: Base-Base interactions energy: -275.925 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.217 local terms energy: -138.626730 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -387.284057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638110 (E_RNA) where: Base-Base interactions energy: -250.530 where: short stacking energy: -112.109 Base-Backbone interact. energy: 0.706 local terms energy: -137.813967 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -382.481106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.481106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068115 (E_RNA) where: Base-Base interactions energy: -245.825 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.669 local terms energy: -137.573780 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.294 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -356.591127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.591127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.792589 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -107.128 Base-Backbone interact. energy: -1.084 local terms energy: -112.030651 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 4.201 (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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -337.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.854917 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.475 local terms energy: -108.879044 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -334.695140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.695140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972212 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -94.075 Base-Backbone interact. energy: 0.079 local terms energy: -102.286296 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -290.956879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.956879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.371805 (E_RNA) where: Base-Base interactions energy: -193.703 where: short stacking energy: -81.557 Base-Backbone interact. energy: -2.820 local terms energy: -100.848164 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -14.499 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -300.475840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.475840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.079511 (E_RNA) where: Base-Base interactions energy: -206.287 where: short stacking energy: -79.886 Base-Backbone interact. energy: -1.083 local terms energy: -93.709146 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -468.088559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368214 (E_RNA) where: Base-Base interactions energy: -328.854 where: short stacking energy: -123.806 Base-Backbone interact. energy: 0.071 local terms energy: -139.584849 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -441.296030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.183310 (E_RNA) where: Base-Base interactions energy: -302.302 where: short stacking energy: -115.780 Base-Backbone interact. energy: -1.384 local terms energy: -142.497742 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -399.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004219 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.308 local terms energy: -141.460340 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.223 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -357.353399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.353399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.559752 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -105.542 Base-Backbone interact. energy: 5.863 local terms energy: -134.142842 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.212 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -386.867417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.867417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.571223 (E_RNA) where: Base-Base interactions energy: -255.398 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.465 local terms energy: -132.707750 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.704 (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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -334.704417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.821297 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -86.549 Base-Backbone interact. energy: -1.400 local terms energy: -122.398318 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 6.117 (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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -328.466042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.466042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457503 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.161 local terms energy: -109.063916 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -15.858 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -328.456099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.456099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.258016 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -78.629 Base-Backbone interact. energy: -1.034 local terms energy: -120.234159 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -303.360228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.586208 (E_RNA) where: Base-Base interactions energy: -188.403 where: short stacking energy: -75.970 Base-Backbone interact. energy: 0.407 local terms energy: -116.590061 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -320.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.428642 (E_RNA) where: Base-Base interactions energy: -238.938 where: short stacking energy: -102.856 Base-Backbone interact. energy: 5.021 local terms energy: -88.511075 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -15.150 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -454.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479542 (E_RNA) where: Base-Base interactions energy: -320.168 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.913 local terms energy: -134.398300 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -435.922756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.922756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766692 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -115.631 Base-Backbone interact. energy: -2.296 local terms energy: -134.464404 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -30.123 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -394.260809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.260809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.887560 (E_RNA) where: Base-Base interactions energy: -255.241 where: short stacking energy: -115.248 Base-Backbone interact. energy: -1.533 local terms energy: -140.113944 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -24.859 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -384.224103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.224103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696683 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.517 local terms energy: -128.038169 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 7.473 (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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -391.565584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.565584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.427760 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -122.407 Base-Backbone interact. energy: -1.356 local terms energy: -130.854515 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -363.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.331151 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -97.060 Base-Backbone interact. energy: 2.673 local terms energy: -125.360690 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -338.841174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.841174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.035068 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.261 local terms energy: -119.866798 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -17.847 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -315.478962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340705 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -85.986 Base-Backbone interact. energy: -1.349 local terms energy: -114.822118 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -314.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.433416 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -90.160 Base-Backbone interact. energy: 6.235 local terms energy: -114.596116 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -21.578 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -313.932887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.047993 (E_RNA) where: Base-Base interactions energy: -218.395 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.844 local terms energy: -100.809186 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -14.576 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -470.356914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.418799 (E_RNA) where: Base-Base interactions energy: -330.783 where: short stacking energy: -124.377 Base-Backbone interact. energy: -1.070 local terms energy: -138.566105 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -436.306905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.306905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.759965 (E_RNA) where: Base-Base interactions energy: -303.689 where: short stacking energy: -119.406 Base-Backbone interact. energy: -1.152 local terms energy: -132.918447 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -408.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966614 (E_RNA) where: Base-Base interactions energy: -274.248 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.278 local terms energy: -137.440707 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -403.867952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.296928 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -124.211 Base-Backbone interact. energy: 1.144 local terms energy: -130.800803 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -32.877 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -380.261880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.261880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190580 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -117.446 Base-Backbone interact. energy: 2.550 local terms energy: -137.566104 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -341.098300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637349 (E_RNA) where: Base-Base interactions energy: -236.113 where: short stacking energy: -98.453 Base-Backbone interact. energy: -2.001 local terms energy: -105.523540 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -21.576 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -311.773998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.773998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.850334 (E_RNA) where: Base-Base interactions energy: -199.102 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.667 local terms energy: -116.081412 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -24.702 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -324.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.966313 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -102.154 Base-Backbone interact. energy: 0.595 local terms energy: -114.401420 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -335.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.482567 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -98.769 Base-Backbone interact. energy: 1.513 local terms energy: -114.793559 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -304.021753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.703481 (E_RNA) where: Base-Base interactions energy: -210.182 where: short stacking energy: -93.399 Base-Backbone interact. energy: 2.478 local terms energy: -106.999551 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 10.682 (S_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: 103 Temperature: 0.900000 Total energy: -496.772603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.772603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297672 (E_RNA) where: Base-Base interactions energy: -353.761 where: short stacking energy: -129.333 Base-Backbone interact. energy: 0.119 local terms energy: -143.656058 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -442.065961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.065961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.197352 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -126.773 Base-Backbone interact. energy: -1.233 local terms energy: -139.234914 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -29.623 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -427.423403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.264745 (E_RNA) where: Base-Base interactions energy: -286.559 where: short stacking energy: -110.788 Base-Backbone interact. energy: -2.335 local terms energy: -144.370420 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -391.810385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.027183 (E_RNA) where: Base-Base interactions energy: -271.035 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.138 local terms energy: -128.129567 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -28.756 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -366.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.170926 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -95.831 Base-Backbone interact. energy: 0.685 local terms energy: -125.112688 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -333.836157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.775551 (E_RNA) where: Base-Base interactions energy: -211.584 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.573 local terms energy: -125.618196 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -353.873994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.873994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.977017 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -103.679 Base-Backbone interact. energy: -1.597 local terms energy: -114.342294 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -326.555441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.293924 (E_RNA) where: Base-Base interactions energy: -217.716 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.102 local terms energy: -109.475297 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -20.250 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -319.205681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.205681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801920 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -104.164 Base-Backbone interact. energy: 1.813 local terms energy: -120.166253 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -290.688109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.079074 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.028 local terms energy: -108.414844 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -18.015 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -493.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837359 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -131.547 Base-Backbone interact. energy: 0.975 local terms energy: -136.700760 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -29.593 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -438.675936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.675936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.652103 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.019 local terms energy: -140.952294 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 4.976 (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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -401.854250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.854250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.648258 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -116.553 Base-Backbone interact. energy: -1.294 local terms energy: -126.667042 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 6.794 (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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -396.159016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.564858 (E_RNA) where: Base-Base interactions energy: -269.340 where: short stacking energy: -103.508 Base-Backbone interact. energy: -2.067 local terms energy: -128.157704 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.061 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -347.281506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.281506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.886165 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.926 local terms energy: -123.868832 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -372.173831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.173831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622255 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.615 local terms energy: -117.426084 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -346.391663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.391663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811584 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -98.579 Base-Backbone interact. energy: 1.264 local terms energy: -122.963061 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 9.420 (S_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: 104 Temperature: 1.250000 Total energy: -343.465416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.023514 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -102.025 Base-Backbone interact. energy: -2.735 local terms energy: -109.612220 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.558 (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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -304.866643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776711 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -77.286 Base-Backbone interact. energy: 0.245 local terms energy: -112.181542 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 5.910 (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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -304.422990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.422990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265951 (E_RNA) where: Base-Base interactions energy: -211.640 where: short stacking energy: -79.410 Base-Backbone interact. energy: 0.406 local terms energy: -98.031408 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 4.843 (S_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: 105 Temperature: 0.900000 Total energy: -475.152484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.435066 (E_RNA) where: Base-Base interactions energy: -344.192 where: short stacking energy: -128.485 Base-Backbone interact. energy: 2.120 local terms energy: -133.362196 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -23.745 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: 105 Temperature: 0.950000 Total energy: -425.557047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.135494 (E_RNA) where: Base-Base interactions energy: -283.398 where: short stacking energy: -121.056 Base-Backbone interact. energy: -1.959 local terms energy: -141.779007 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 1.578 (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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -400.942284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.942284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913628 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -120.072 Base-Backbone interact. energy: 1.001 local terms energy: -140.125683 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -34.198 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -415.789256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.789256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.498906 (E_RNA) where: Base-Base interactions energy: -284.089 where: short stacking energy: -109.127 Base-Backbone interact. energy: -4.126 local terms energy: -131.283769 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -26.651 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -370.719166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.719166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.592238 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.865 local terms energy: -127.745982 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -26.412 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -365.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583083 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -105.349 Base-Backbone interact. energy: 0.870 local terms energy: -122.600114 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -23.236 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -354.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404896 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.937 local terms energy: -120.306289 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -344.393953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.393953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.443569 (E_RNA) where: Base-Base interactions energy: -250.140 where: short stacking energy: -111.621 Base-Backbone interact. energy: -2.239 local terms energy: -94.063867 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -326.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719878 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -84.782 Base-Backbone interact. energy: 0.588 local terms energy: -127.788143 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -292.859532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.859532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800279 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -70.953 Base-Backbone interact. energy: -0.546 local terms energy: -110.762858 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -17.658 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -494.120932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859801 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -135.195 Base-Backbone interact. energy: -1.101 local terms energy: -138.424501 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -423.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.082953 (E_RNA) where: Base-Base interactions energy: -277.388 where: short stacking energy: -124.844 Base-Backbone interact. energy: -1.529 local terms energy: -146.166427 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -34.068 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -438.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.666094 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -110.069 Base-Backbone interact. energy: -3.187 local terms energy: -133.099005 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -379.391971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.391971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.923914 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -112.084 Base-Backbone interact. energy: 0.985 local terms energy: -130.208648 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -365.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.197730 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -103.291 Base-Backbone interact. energy: 0.433 local terms energy: -122.939937 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -340.317518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.137127 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.806 local terms energy: -116.798879 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -348.635837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.635837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.916182 (E_RNA) where: Base-Base interactions energy: -241.810 where: short stacking energy: -99.610 Base-Backbone interact. energy: 0.089 local terms energy: -113.195360 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 6.280 (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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -325.866746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.923053 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.460 local terms energy: -104.609507 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -330.714541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.714541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132738 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.711 local terms energy: -100.747825 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -16.557 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -299.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.855452 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -80.023 Base-Backbone interact. energy: 0.267 local terms energy: -97.289249 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -487.661186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.866486 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -127.317 Base-Backbone interact. energy: -1.217 local terms energy: -131.622597 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -474.675371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.675371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202287 (E_RNA) where: Base-Base interactions energy: -334.585 where: short stacking energy: -121.482 Base-Backbone interact. energy: -1.987 local terms energy: -144.629663 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -416.792173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.792173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.085100 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -124.357 Base-Backbone interact. energy: 0.739 local terms energy: -155.755272 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -397.244327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049072 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -120.296 Base-Backbone interact. energy: 1.306 local terms energy: -142.936051 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -362.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459899 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.537 local terms energy: -125.636128 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -23.843 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -350.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460890 (E_RNA) where: Base-Base interactions energy: -226.030 where: short stacking energy: -106.709 Base-Backbone interact. energy: 1.862 local terms energy: -132.292606 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -342.959213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.959213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.078789 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -95.949 Base-Backbone interact. energy: 4.361 local terms energy: -112.061542 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -344.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546447 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.527 local terms energy: -116.187795 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -26.046 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -292.738699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.098917 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -76.982 Base-Backbone interact. energy: -1.199 local terms energy: -107.149091 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -315.302618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.302618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.079805 (E_RNA) where: Base-Base interactions energy: -203.883 where: short stacking energy: -91.350 Base-Backbone interact. energy: -2.208 local terms energy: -113.989042 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -460.663892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.825401 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -124.688 Base-Backbone interact. energy: -1.826 local terms energy: -140.050375 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -479.394081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.394081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967025 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -121.354 Base-Backbone interact. energy: 0.503 local terms energy: -138.251758 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.546 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -420.509696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.171731 (E_RNA) where: Base-Base interactions energy: -287.043 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.434 local terms energy: -138.694294 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -383.829040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.829040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.814309 (E_RNA) where: Base-Base interactions energy: -263.458 where: short stacking energy: -117.918 Base-Backbone interact. energy: -1.486 local terms energy: -123.870261 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -25.421 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -391.230576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.681130 (E_RNA) where: Base-Base interactions energy: -267.654 where: short stacking energy: -120.772 Base-Backbone interact. energy: 0.125 local terms energy: -132.151476 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -339.223979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.520748 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -86.730 Base-Backbone interact. energy: 2.645 local terms energy: -134.851088 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -339.256956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.574985 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -92.951 Base-Backbone interact. energy: -1.258 local terms energy: -122.478030 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -18.322 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -323.581972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.273135 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -102.914 Base-Backbone interact. energy: 0.474 local terms energy: -108.041398 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -299.151052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.149314 (E_RNA) where: Base-Base interactions energy: -202.491 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.917 local terms energy: -105.741208 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 9.998 (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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -305.828177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521770 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.682 local terms energy: -108.115266 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.664 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -470.900782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.900782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.287341 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.640 local terms energy: -135.556532 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -466.216122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556985 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.678 local terms energy: -138.530422 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -29.165 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -410.914844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.914844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.149612 (E_RNA) where: Base-Base interactions energy: -278.520 where: short stacking energy: -123.037 Base-Backbone interact. energy: -1.971 local terms energy: -137.658801 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 7.235 (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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -393.690915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.526398 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -113.621 Base-Backbone interact. energy: 0.241 local terms energy: -137.760527 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -357.643466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730509 (E_RNA) where: Base-Base interactions energy: -242.049 where: short stacking energy: -109.769 Base-Backbone interact. energy: -1.114 local terms energy: -118.567381 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -30.687 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -368.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362925 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -103.067 Base-Backbone interact. energy: 0.286 local terms energy: -124.111060 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -368.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.435304 (E_RNA) where: Base-Base interactions energy: -241.989 where: short stacking energy: -95.689 Base-Backbone interact. energy: 0.133 local terms energy: -131.578704 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -315.726556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.726556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818532 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -77.223 Base-Backbone interact. energy: 1.177 local terms energy: -126.012248 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -21.188 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -296.870294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.870294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389237 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -77.540 Base-Backbone interact. energy: 1.297 local terms energy: -109.070207 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -304.771339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014841 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -69.691 Base-Backbone interact. energy: -1.635 local terms energy: -100.140137 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 2.244 (S_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: 110 Temperature: 0.900000 Total energy: -489.917755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.044758 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -122.062 Base-Backbone interact. energy: -1.177 local terms energy: -141.117060 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -28.530 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -444.532419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.686475 (E_RNA) where: Base-Base interactions energy: -318.195 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.079 local terms energy: -133.411803 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -32.341 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -405.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548474 (E_RNA) where: Base-Base interactions energy: -276.540 where: short stacking energy: -123.560 Base-Backbone interact. energy: 0.562 local terms energy: -134.569840 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -30.706 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -398.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345078 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.855 local terms energy: -141.035934 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -380.931647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.670341 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -115.487 Base-Backbone interact. energy: -1.324 local terms energy: -128.700381 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -347.569839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790876 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -96.369 Base-Backbone interact. energy: 0.649 local terms energy: -116.483656 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -352.903368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.107130 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -102.516 Base-Backbone interact. energy: -1.447 local terms energy: -127.126228 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -26.349 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -306.266057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.266057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077271 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.900 local terms energy: -116.189605 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -18.526 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -311.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.416982 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -82.627 Base-Backbone interact. energy: -1.033 local terms energy: -116.322483 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 2.181 (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: 110 Temperature: 1.350000 Total energy: -297.598263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.598263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769045 (E_RNA) where: Base-Base interactions energy: -206.671 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.047 local terms energy: -94.050890 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -483.591410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926057 (E_RNA) where: Base-Base interactions energy: -351.397 where: short stacking energy: -124.526 Base-Backbone interact. energy: -3.151 local terms energy: -129.378415 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -27.249 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -445.757434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825952 (E_RNA) where: Base-Base interactions energy: -307.181 where: short stacking energy: -119.492 Base-Backbone interact. energy: -1.962 local terms energy: -142.683616 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -32.854 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -417.531121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.531121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.127983 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.975 local terms energy: -149.304587 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -391.471723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.471723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.573843 (E_RNA) where: Base-Base interactions energy: -270.452 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.915 local terms energy: -127.206035 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -28.342 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -398.484146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.103736 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.471 local terms energy: -141.959795 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -325.121709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.467895 (E_RNA) where: Base-Base interactions energy: -212.563 where: short stacking energy: -85.838 Base-Backbone interact. energy: -1.559 local terms energy: -120.345764 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -23.874 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -353.548887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.548887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.388150 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -82.948 Base-Backbone interact. energy: -1.458 local terms energy: -95.384631 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.107 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -345.952133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.023967 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.357 local terms energy: -122.015087 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -290.853175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.853175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.536014 (E_RNA) where: Base-Base interactions energy: -196.949 where: short stacking energy: -83.442 Base-Backbone interact. energy: 1.371 local terms energy: -100.958054 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -298.069061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.069061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.641256 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -83.541 Base-Backbone interact. energy: -1.006 local terms energy: -96.781676 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -17.066 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -479.776812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.263061 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.461 local terms energy: -142.877112 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -28.500 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: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -451.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630302 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.590 local terms energy: -142.763692 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -27.468 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -418.736468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.736468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.402910 (E_RNA) where: Base-Base interactions energy: -285.475 where: short stacking energy: -117.242 Base-Backbone interact. energy: -3.824 local terms energy: -136.104158 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -370.599627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.599627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987957 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -102.686 Base-Backbone interact. energy: -1.679 local terms energy: -133.341974 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -375.873806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.873806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445712 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.361 local terms energy: -131.861943 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 7.572 (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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -341.075507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.075507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.252071 (E_RNA) where: Base-Base interactions energy: -219.966 where: short stacking energy: -91.960 Base-Backbone interact. energy: -1.441 local terms energy: -122.845074 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -366.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.891106 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -85.747 Base-Backbone interact. energy: 0.656 local terms energy: -120.112850 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -321.183163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.183163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.702554 (E_RNA) where: Base-Base interactions energy: -222.796 where: short stacking energy: -94.766 Base-Backbone interact. energy: -1.395 local terms energy: -105.510965 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -320.506482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.897909 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -97.049 Base-Backbone interact. energy: 2.142 local terms energy: -93.888384 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.146 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -299.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949119 (E_RNA) where: Base-Base interactions energy: -191.494 where: short stacking energy: -72.392 Base-Backbone interact. energy: 0.928 local terms energy: -114.383478 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -478.383357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815911 (E_RNA) where: Base-Base interactions energy: -345.737 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.987 local terms energy: -134.065221 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -442.301437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.301437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.277614 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -121.954 Base-Backbone interact. energy: -1.176 local terms energy: -141.819516 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 6.976 (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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -414.326707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.375961 (E_RNA) where: Base-Base interactions energy: -284.395 where: short stacking energy: -121.349 Base-Backbone interact. energy: 1.317 local terms energy: -137.298523 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -30.436 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -398.090119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.090119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.486591 (E_RNA) where: Base-Base interactions energy: -274.815 where: short stacking energy: -104.028 Base-Backbone interact. energy: -1.415 local terms energy: -128.256261 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 6.396 (S_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: 113 Temperature: 1.100000 Total energy: -354.231609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.621880 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -107.215 Base-Backbone interact. energy: 1.000 local terms energy: -108.902388 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -353.537244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.537244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.981655 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -103.017 Base-Backbone interact. energy: 0.284 local terms energy: -127.907876 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 8.444 (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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -327.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.642272 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -93.087 Base-Backbone interact. energy: 2.456 local terms energy: -130.086918 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -24.894 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -327.775025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.775025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.103828 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -85.745 Base-Backbone interact. energy: -1.537 local terms energy: -111.196991 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -306.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.657143 (E_RNA) where: Base-Base interactions energy: -196.603 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.611 local terms energy: -114.443889 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -287.458156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.458156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.655352 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.196 local terms energy: -110.814915 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -475.569092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.705112 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -120.612 Base-Backbone interact. energy: -1.960 local terms energy: -135.420196 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -453.722578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.682554 (E_RNA) where: Base-Base interactions energy: -324.742 where: short stacking energy: -106.864 Base-Backbone interact. energy: -1.426 local terms energy: -129.514963 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -23.430 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -439.848046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.848046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.055331 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.570 local terms energy: -147.739657 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -414.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.271403 (E_RNA) where: Base-Base interactions energy: -284.207 where: short stacking energy: -125.828 Base-Backbone interact. energy: -1.285 local terms energy: -132.779462 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -29.037 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -376.692312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.394603 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -95.165 Base-Backbone interact. energy: -1.387 local terms energy: -133.546754 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -363.213521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209204 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -105.643 Base-Backbone interact. energy: -1.913 local terms energy: -128.924959 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 8.996 (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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -335.515977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.150475 (E_RNA) where: Base-Base interactions energy: -216.827 where: short stacking energy: -93.564 Base-Backbone interact. energy: -1.409 local terms energy: -117.914145 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -340.390767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.390767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.902880 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.428 local terms energy: -129.090690 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -314.248522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.248522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691361 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -84.229 Base-Backbone interact. energy: -2.309 local terms energy: -114.416359 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -17.653 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -301.002280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002772 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -86.286 Base-Backbone interact. energy: 2.035 local terms energy: -113.652035 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -481.129289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.129289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.676195 (E_RNA) where: Base-Base interactions energy: -349.207 where: short stacking energy: -124.860 Base-Backbone interact. energy: 0.163 local terms energy: -132.631942 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.234 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -420.344098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.490530 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.947 local terms energy: -146.108406 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -441.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.798707 (E_RNA) where: Base-Base interactions energy: -324.225 where: short stacking energy: -112.744 Base-Backbone interact. energy: -1.098 local terms energy: -118.475129 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.928 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -387.186625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834001 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.683 local terms energy: -134.334323 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -397.240296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.874687 (E_RNA) where: Base-Base interactions energy: -281.510 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.293 local terms energy: -116.071890 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -31.108 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -365.648690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.648690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901202 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.645 local terms energy: -125.050794 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -344.590540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.590540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.992865 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -100.469 Base-Backbone interact. energy: 1.468 local terms energy: -121.954123 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -19.896 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -326.491131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.491131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613596 (E_RNA) where: Base-Base interactions energy: -211.744 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.939 local terms energy: -117.930319 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -323.048489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.048489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.690322 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.887 local terms energy: -98.402741 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -304.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.698813 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.590 local terms energy: -115.617843 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -490.807541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.807541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.083706 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -133.303 Base-Backbone interact. energy: 1.950 local terms energy: -135.264919 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -430.689948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.689948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.673261 (E_RNA) where: Base-Base interactions energy: -293.724 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.402 local terms energy: -143.548177 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -432.336143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.336143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.366464 (E_RNA) where: Base-Base interactions energy: -294.222 where: short stacking energy: -109.401 Base-Backbone interact. energy: -1.942 local terms energy: -141.202298 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -386.694463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072674 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.591 local terms energy: -142.149643 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 6.378 (S_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: 116 Temperature: 1.100000 Total energy: -388.013299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.013299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902723 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -109.744 Base-Backbone interact. energy: 0.071 local terms energy: -122.510542 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -23.251 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -340.190865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.190865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023551 (E_RNA) where: Base-Base interactions energy: -214.141 where: short stacking energy: -98.610 Base-Backbone interact. energy: 0.518 local terms energy: -127.400015 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -338.050859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.050859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.077867 (E_RNA) where: Base-Base interactions energy: -225.242 where: short stacking energy: -104.120 Base-Backbone interact. energy: -1.989 local terms energy: -116.847448 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -28.747 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -319.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.798052 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -92.880 Base-Backbone interact. energy: 1.933 local terms energy: -103.626569 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -21.354 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: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -309.473855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083117 (E_RNA) where: Base-Base interactions energy: -209.997 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.315 local terms energy: -106.770870 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -311.429454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.429454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.368555 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.963 local terms energy: -90.356915 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -493.934891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.934891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.291703 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -124.417 Base-Backbone interact. energy: 1.304 local terms energy: -146.444849 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -446.420028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.420028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.014929 (E_RNA) where: Base-Base interactions energy: -315.317 where: short stacking energy: -132.019 Base-Backbone interact. energy: 1.215 local terms energy: -141.912499 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 9.595 (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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -404.197473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.486432 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -131.352 Base-Backbone interact. energy: -4.310 local terms energy: -135.169917 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 7.289 (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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -396.239641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934411 (E_RNA) where: Base-Base interactions energy: -273.386 where: short stacking energy: -131.625 Base-Backbone interact. energy: 2.831 local terms energy: -126.379367 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -29.821 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -385.241855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159049 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.259 local terms energy: -125.025855 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -359.033471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.033471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.333789 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.042 local terms energy: -124.241128 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -344.945410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.945410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.727913 (E_RNA) where: Base-Base interactions energy: -225.669 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.420 local terms energy: -120.479148 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -340.272906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.272906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.358818 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.255 local terms energy: -124.114670 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -297.777780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.777780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.963098 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -77.034 Base-Backbone interact. energy: -1.352 local terms energy: -99.807114 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 8.185 (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: 117 Temperature: 1.350000 Total energy: -292.148474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.269509 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -69.247 Base-Backbone interact. energy: -0.251 local terms energy: -79.288860 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 3.121 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -504.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.615467 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -126.138 Base-Backbone interact. energy: 2.851 local terms energy: -143.350625 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -449.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.346345 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -118.034 Base-Backbone interact. energy: -1.967 local terms energy: -150.243008 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -33.359 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -412.728961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.728961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.478804 (E_RNA) where: Base-Base interactions energy: -275.466 where: short stacking energy: -121.323 Base-Backbone interact. energy: 4.414 local terms energy: -142.425958 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -32.907 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -412.342207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.342207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.553700 (E_RNA) where: Base-Base interactions energy: -272.205 where: short stacking energy: -116.239 Base-Backbone interact. energy: -1.836 local terms energy: -145.512568 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 7.211 (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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -384.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585347 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -102.500 Base-Backbone interact. energy: -1.115 local terms energy: -124.794795 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -355.154040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.154040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854556 (E_RNA) where: Base-Base interactions energy: -235.596 where: short stacking energy: -104.405 Base-Backbone interact. energy: 0.215 local terms energy: -121.473643 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -337.689169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.689169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.254720 (E_RNA) where: Base-Base interactions energy: -216.565 where: short stacking energy: -88.886 Base-Backbone interact. energy: 0.615 local terms energy: -125.304728 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -20.576 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -323.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178151 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.049 local terms energy: -113.752050 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 1.313 (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: 118 Temperature: 1.300000 Total energy: -297.868968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.563699 (E_RNA) where: Base-Base interactions energy: -209.362 where: short stacking energy: -92.665 Base-Backbone interact. energy: 1.328 local terms energy: -95.528812 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -298.159824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.159824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.972917 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -94.495 Base-Backbone interact. energy: -1.317 local terms energy: -106.240637 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -475.069997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570159 (E_RNA) where: Base-Base interactions energy: -345.792 where: short stacking energy: -116.546 Base-Backbone interact. energy: -1.158 local terms energy: -128.620305 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -26.065 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -440.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.277451 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -119.955 Base-Backbone interact. energy: 5.106 local terms energy: -154.609595 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -28.509 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: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -422.434952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.434952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.139762 (E_RNA) where: Base-Base interactions energy: -300.795 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.559 local terms energy: -128.785280 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -384.222792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.222792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915721 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -114.791 Base-Backbone interact. energy: -1.283 local terms energy: -128.895774 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -22.552 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: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -390.332882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.027029 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -125.298 Base-Backbone interact. energy: -1.063 local terms energy: -132.472613 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -338.604148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.604148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.467525 (E_RNA) where: Base-Base interactions energy: -227.662 where: short stacking energy: -91.521 Base-Backbone interact. energy: 1.239 local terms energy: -113.045012 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -346.842237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.842237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.656026 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.984 local terms energy: -125.745308 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 10.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -335.479699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.479699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.358242 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -96.816 Base-Backbone interact. energy: -1.143 local terms energy: -109.001658 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -320.899968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.899968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095408 (E_RNA) where: Base-Base interactions energy: -206.247 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.854 local terms energy: -114.994129 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -298.420981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.420981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380881 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.883 local terms energy: -110.055325 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -442.812656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.812656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.278301 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.527 local terms energy: -150.134800 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.269 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -446.060184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.434530 (E_RNA) where: Base-Base interactions energy: -325.867 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.412 local terms energy: -120.155049 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -23.496 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -396.843747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.509085 (E_RNA) where: Base-Base interactions energy: -266.288 where: short stacking energy: -116.485 Base-Backbone interact. energy: 1.383 local terms energy: -132.603984 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -31.042 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -435.595734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705879 (E_RNA) where: Base-Base interactions energy: -299.501 where: short stacking energy: -114.418 Base-Backbone interact. energy: -1.780 local terms energy: -139.424406 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 5.110 (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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -389.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.352155 (E_RNA) where: Base-Base interactions energy: -265.819 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.658 local terms energy: -130.875818 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -353.997298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.997298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.482262 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -96.634 Base-Backbone interact. energy: 0.426 local terms energy: -116.163480 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -352.851368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.224848 (E_RNA) where: Base-Base interactions energy: -229.822 where: short stacking energy: -97.625 Base-Backbone interact. energy: 2.620 local terms energy: -131.022903 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -343.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.099222 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -112.572 Base-Backbone interact. energy: -0.263 local terms energy: -122.094129 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -27.953 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -309.306750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.306750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.945029 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.132 local terms energy: -114.295487 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -291.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.871216 (E_RNA) where: Base-Base interactions energy: -199.750 where: short stacking energy: -81.906 Base-Backbone interact. energy: 6.197 local terms energy: -103.317769 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -453.422955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.422955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.622290 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -132.227 Base-Backbone interact. energy: -0.717 local terms energy: -146.339807 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -459.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.963362 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.964 local terms energy: -118.411850 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -396.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625310 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -101.710 Base-Backbone interact. energy: -1.518 local terms energy: -127.468626 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -23.522 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -427.116324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.116324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.087491 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -113.207 Base-Backbone interact. energy: -1.072 local terms energy: -121.042985 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -30.620 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -363.133109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.133109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.654616 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -105.486 Base-Backbone interact. energy: -2.218 local terms energy: -125.513639 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -356.582494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670464 (E_RNA) where: Base-Base interactions energy: -226.483 where: short stacking energy: -101.636 Base-Backbone interact. energy: -2.689 local terms energy: -131.498804 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -29.235 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -311.619965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.619965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.761256 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -92.605 Base-Backbone interact. energy: -1.114 local terms energy: -124.080206 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -308.975492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.975492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.239655 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.263 local terms energy: -111.927319 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -315.278147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773219 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.650 local terms energy: -112.279269 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -298.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.561161 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -82.661 Base-Backbone interact. energy: 0.116 local terms energy: -97.980207 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -467.091784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.091784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.690070 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.483 local terms energy: -134.436481 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.016 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -439.394499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.394499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.738548 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -140.760 Base-Backbone interact. energy: 1.629 local terms energy: -134.553484 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 4.344 (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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -440.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.026745 (E_RNA) where: Base-Base interactions energy: -312.048 where: short stacking energy: -123.169 Base-Backbone interact. energy: -1.068 local terms energy: -134.911290 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -28.060 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -395.268973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.268973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151906 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -100.306 Base-Backbone interact. energy: 0.041 local terms energy: -127.347077 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -357.291894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.291894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.926968 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.416 local terms energy: -134.167593 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -345.796070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.796070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243354 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -81.741 Base-Backbone interact. energy: -2.393 local terms energy: -121.558567 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -321.246407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862759 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -101.113 Base-Backbone interact. energy: -1.936 local terms energy: -102.333747 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -18.958 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -310.009906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.009906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.622201 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -85.961 Base-Backbone interact. energy: -1.359 local terms energy: -123.442160 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -316.769019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173480 (E_RNA) where: Base-Base interactions energy: -202.732 where: short stacking energy: -90.635 Base-Backbone interact. energy: -1.078 local terms energy: -114.362961 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. 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: -300.903877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.903877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.656532 (E_RNA) where: Base-Base interactions energy: -210.425 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.222 local terms energy: -95.008886 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -13.047 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -463.389974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.389974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868428 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.772 local terms energy: -133.356169 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -24.980 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: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -435.414307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.414307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938546 (E_RNA) where: Base-Base interactions energy: -309.497 where: short stacking energy: -107.183 Base-Backbone interact. energy: -2.020 local terms energy: -124.421444 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -402.476086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.476086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.320230 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -113.614 Base-Backbone interact. energy: -1.245 local terms energy: -148.097502 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -391.161057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.161057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.236257 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.507 local terms energy: -125.781863 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -391.511168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.511168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.947991 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.481 local terms energy: -141.834528 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -32.360 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: 123 Temperature: 1.150000 Total energy: -341.074774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.262956 (E_RNA) where: Base-Base interactions energy: -216.389 where: short stacking energy: -95.499 Base-Backbone interact. energy: -1.671 local terms energy: -124.202912 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -322.225325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.225325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033842 (E_RNA) where: Base-Base interactions energy: -216.020 where: short stacking energy: -88.641 Base-Backbone interact. energy: -1.136 local terms energy: -109.877381 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -320.606020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.606020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.579874 (E_RNA) where: Base-Base interactions energy: -216.971 where: short stacking energy: -90.498 Base-Backbone interact. energy: -1.871 local terms energy: -102.737674 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -313.920697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.920697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.688561 (E_RNA) where: Base-Base interactions energy: -210.748 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.073 local terms energy: -105.867305 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -21.353 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -315.303596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.228035 (E_RNA) where: Base-Base interactions energy: -213.905 where: short stacking energy: -94.768 Base-Backbone interact. energy: -1.699 local terms energy: -105.623806 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -452.213481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.213481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.376523 (E_RNA) where: Base-Base interactions energy: -313.075 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.841 local terms energy: -141.460605 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -452.711003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.351010 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -106.401 Base-Backbone interact. energy: -1.815 local terms energy: -127.743766 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -20.270 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: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -405.008933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.008933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.046353 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -92.556 Base-Backbone interact. energy: -1.035 local terms energy: -139.874926 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -26.136 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -392.380934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.591085 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.849 local terms energy: -124.489824 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -367.483717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.483717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.647755 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.375 local terms energy: -120.302866 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 1.164 (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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -350.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.728631 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -110.353 Base-Backbone interact. energy: 0.985 local terms energy: -112.460972 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -340.027159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.027159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.018223 (E_RNA) where: Base-Base interactions energy: -227.075 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.046 local terms energy: -113.896945 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -21.866 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -334.158614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.295535 (E_RNA) where: Base-Base interactions energy: -221.919 where: short stacking energy: -105.507 Base-Backbone interact. energy: 7.422 local terms energy: -123.798710 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -25.585 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -315.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.103912 (E_RNA) where: Base-Base interactions energy: -220.305 where: short stacking energy: -92.630 Base-Backbone interact. energy: -1.148 local terms energy: -104.650556 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -294.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690292 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -100.012 Base-Backbone interact. energy: 0.103 local terms energy: -90.847399 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -465.875261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.334357 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -116.102 Base-Backbone interact. energy: -1.091 local terms energy: -130.901901 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -446.046517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.389652 (E_RNA) where: Base-Base interactions energy: -316.970 where: short stacking energy: -110.845 Base-Backbone interact. energy: -2.310 local terms energy: -127.109553 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -21.776 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -401.979133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.979133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.377177 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.379 local terms energy: -119.925646 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -391.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118252 (E_RNA) where: Base-Base interactions energy: -264.135 where: short stacking energy: -102.629 Base-Backbone interact. energy: -1.991 local terms energy: -125.992107 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -22.734 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -368.584789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.584789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.705244 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -113.242 Base-Backbone interact. energy: 1.992 local terms energy: -128.494238 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -349.342702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.342702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.200835 (E_RNA) where: Base-Base interactions energy: -229.514 where: short stacking energy: -109.955 Base-Backbone interact. energy: -1.031 local terms energy: -126.656053 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -27.633 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -346.956679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501665 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.958 local terms energy: -120.424589 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -310.754848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.754848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.891028 (E_RNA) where: Base-Base interactions energy: -194.788 where: short stacking energy: -81.391 Base-Backbone interact. energy: -0.553 local terms energy: -121.549538 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -324.154161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442742 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.724 local terms energy: -109.631931 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -283.283002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.283002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.647130 (E_RNA) where: Base-Base interactions energy: -193.070 where: short stacking energy: -69.515 Base-Backbone interact. energy: -0.265 local terms energy: -91.311296 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 1.364 (S_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: 126 Temperature: 0.900000 Total energy: -476.053774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402145 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -119.892 Base-Backbone interact. energy: -2.147 local terms energy: -145.021007 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -28.499 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -441.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229111 (E_RNA) where: Base-Base interactions energy: -309.556 where: short stacking energy: -113.189 Base-Backbone interact. energy: 0.768 local terms energy: -133.440749 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -419.226220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.226220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.612311 (E_RNA) where: Base-Base interactions energy: -283.924 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.711 local terms energy: -138.976734 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -399.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234270 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.740 local terms energy: -141.143503 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -370.140174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.140174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.202285 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -104.961 Base-Backbone interact. energy: 0.249 local terms energy: -124.396275 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -354.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.972222 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -107.468 Base-Backbone interact. energy: 3.506 local terms energy: -125.280335 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -333.059638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873953 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -89.686 Base-Backbone interact. energy: 1.861 local terms energy: -121.656352 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -342.884939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338261 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -99.096 Base-Backbone interact. energy: -1.980 local terms energy: -115.776568 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -17.269 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -325.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.313027 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -89.307 Base-Backbone interact. energy: 0.325 local terms energy: -109.917974 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -16.622 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -317.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.026816 (E_RNA) where: Base-Base interactions energy: -200.284 where: short stacking energy: -86.425 Base-Backbone interact. energy: 1.138 local terms energy: -123.880759 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -21.214 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -468.658128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.187308 (E_RNA) where: Base-Base interactions energy: -321.710 where: short stacking energy: -109.643 Base-Backbone interact. energy: -2.622 local terms energy: -148.855121 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -22.284 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -441.060572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.060572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.985307 (E_RNA) where: Base-Base interactions energy: -316.818 where: short stacking energy: -110.110 Base-Backbone interact. energy: -1.243 local terms energy: -123.924609 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -21.788 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -431.835943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.835943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.227132 (E_RNA) where: Base-Base interactions energy: -289.407 where: short stacking energy: -126.457 Base-Backbone interact. energy: -0.280 local terms energy: -148.540296 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -39.489 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -387.243122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.243122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.348512 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -105.743 Base-Backbone interact. energy: -1.987 local terms energy: -129.764184 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -26.490 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -393.335208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.335208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.596475 (E_RNA) where: Base-Base interactions energy: -255.220 where: short stacking energy: -106.000 Base-Backbone interact. energy: 1.026 local terms energy: -145.402953 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -33.151 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -351.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.057791 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.727 local terms energy: -121.393908 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -329.722802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.722802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893905 (E_RNA) where: Base-Base interactions energy: -207.116 where: short stacking energy: -94.272 Base-Backbone interact. energy: 0.323 local terms energy: -124.100817 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -17.412 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -331.343910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698867 (E_RNA) where: Base-Base interactions energy: -220.974 where: short stacking energy: -88.033 Base-Backbone interact. energy: -1.337 local terms energy: -109.387796 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -324.674886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.159257 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.749 local terms energy: -106.472198 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.674 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: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -299.654269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.654269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.512301 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.261 local terms energy: -103.764527 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -469.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533392 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.855 local terms energy: -128.790170 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -454.219183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.017077 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -124.377 Base-Backbone interact. energy: -1.013 local terms energy: -142.586129 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -28.707 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -424.884034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.884034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.666079 (E_RNA) where: Base-Base interactions energy: -292.314 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.975 local terms energy: -135.376726 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -415.784220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.784220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109947 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -111.329 Base-Backbone interact. energy: -1.738 local terms energy: -149.908983 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -351.149171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.149171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.698320 (E_RNA) where: Base-Base interactions energy: -238.940 where: short stacking energy: -91.836 Base-Backbone interact. energy: 1.402 local terms energy: -118.159575 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -360.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219533 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -94.365 Base-Backbone interact. energy: 0.017 local terms energy: -124.094896 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 6.606 (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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -338.576325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887747 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.866 local terms energy: -127.663607 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -31.505 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -309.789665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.789665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691602 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.624 local terms energy: -96.152481 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 6.902 (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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -320.155877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.421416 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.697 local terms energy: -108.732169 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -314.954972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.954972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.132857 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -77.960 Base-Backbone interact. energy: -1.698 local terms energy: -105.306849 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -13.847 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -467.260744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.260744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.601176 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -120.175 Base-Backbone interact. energy: -1.858 local terms energy: -129.244565 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -469.117147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.104677 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -126.246 Base-Backbone interact. energy: -1.556 local terms energy: -143.981543 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 6.988 (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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -424.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000617 (E_RNA) where: Base-Base interactions energy: -285.911 where: short stacking energy: -114.813 Base-Backbone interact. energy: -1.257 local terms energy: -137.832378 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -417.217193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.217193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.845259 (E_RNA) where: Base-Base interactions energy: -280.070 where: short stacking energy: -117.172 Base-Backbone interact. energy: -2.693 local terms energy: -140.082904 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -387.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.566553 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.315 local terms energy: -132.616793 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -21.025 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -348.791642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.402568 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -104.908 Base-Backbone interact. energy: -1.079 local terms energy: -103.556077 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -21.788 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -324.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.303978 (E_RNA) where: Base-Base interactions energy: -199.707 where: short stacking energy: -95.530 Base-Backbone interact. energy: -1.041 local terms energy: -124.555833 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -317.983892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858983 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.898 local terms energy: -115.883759 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -300.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.083175 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -82.463 Base-Backbone interact. energy: -1.755 local terms energy: -106.963495 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -293.056795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217545 (E_RNA) where: Base-Base interactions energy: -193.714 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.533 local terms energy: -101.971067 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -480.682780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880935 (E_RNA) where: Base-Base interactions energy: -339.536 where: short stacking energy: -142.430 Base-Backbone interact. energy: -1.809 local terms energy: -139.535517 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.019 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -450.505496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.505496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.270295 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -110.540 Base-Backbone interact. energy: -0.919 local terms energy: -126.360853 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -415.716988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.716988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.178290 (E_RNA) where: Base-Base interactions energy: -280.388 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.482 local terms energy: -142.307873 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -386.908258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.908258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.823116 (E_RNA) where: Base-Base interactions energy: -267.980 where: short stacking energy: -110.817 Base-Backbone interact. energy: -1.017 local terms energy: -123.825985 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -25.445 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -383.658520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206750 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -111.354 Base-Backbone interact. energy: -1.233 local terms energy: -132.028550 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -359.226946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340142 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -105.928 Base-Backbone interact. energy: 7.526 local terms energy: -128.574971 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -22.726 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -338.683619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609860 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.506 local terms energy: -118.299678 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -327.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693041 (E_RNA) where: Base-Base interactions energy: -217.260 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.788 local terms energy: -109.644634 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -15.899 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -315.916208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.916208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.237457 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -93.038 Base-Backbone interact. energy: -1.070 local terms energy: -118.511282 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -19.601 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -293.877054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.154036 (E_RNA) where: Base-Base interactions energy: -196.878 where: short stacking energy: -80.775 Base-Backbone interact. energy: 1.653 local terms energy: -99.928547 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -485.895250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.895250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911508 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -127.443 Base-Backbone interact. energy: 0.335 local terms energy: -141.912567 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -456.843469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.054488 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -118.819 Base-Backbone interact. energy: -3.253 local terms energy: -135.844297 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -415.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.881536 (E_RNA) where: Base-Base interactions energy: -277.411 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.515 local terms energy: -140.955012 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 3.326 (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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -376.448155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.141343 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -109.900 Base-Backbone interact. energy: -0.845 local terms energy: -127.429260 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -406.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.963680 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -112.805 Base-Backbone interact. energy: -1.262 local terms energy: -135.291304 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -347.161718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819748 (E_RNA) where: Base-Base interactions energy: -229.544 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.214 local terms energy: -122.061266 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -26.040 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -325.785179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184453 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -90.744 Base-Backbone interact. energy: -2.290 local terms energy: -125.298211 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -322.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263735 (E_RNA) where: Base-Base interactions energy: -207.570 where: short stacking energy: -92.547 Base-Backbone interact. energy: 1.262 local terms energy: -118.955793 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -17.762 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -312.705707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.705707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.141439 (E_RNA) where: Base-Base interactions energy: -197.759 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.796 local terms energy: -118.587039 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -13.794 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -293.784297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.200401 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.453 local terms energy: -107.790938 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -471.493624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.493624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.474633 (E_RNA) where: Base-Base interactions energy: -328.087 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.678 local terms energy: -143.709384 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -462.003372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.003372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.973784 (E_RNA) where: Base-Base interactions energy: -322.347 where: short stacking energy: -115.868 Base-Backbone interact. energy: -3.344 local terms energy: -143.283125 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -29.213 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -401.566621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.252086 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -115.219 Base-Backbone interact. energy: 2.067 local terms energy: -141.878198 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -400.453057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.453057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.600578 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -116.759 Base-Backbone interact. energy: 2.184 local terms energy: -128.033139 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -404.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.679790 (E_RNA) where: Base-Base interactions energy: -274.914 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.981 local terms energy: -134.785410 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -348.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893581 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.503 local terms energy: -118.345979 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -327.307607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.307607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659586 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.331 local terms energy: -117.112039 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -15.885 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -336.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.031380 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.220 local terms energy: -111.002582 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -20.124 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -302.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.087365 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.277 local terms energy: -114.208457 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -21.024 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -308.297212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.297212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415998 (E_RNA) where: Base-Base interactions energy: -194.448 where: short stacking energy: -80.227 Base-Backbone interact. energy: -1.281 local terms energy: -118.687019 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -466.936226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.936226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.081250 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.348 local terms energy: -134.285980 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -460.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.965432 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -106.169 Base-Backbone interact. energy: -2.239 local terms energy: -141.745912 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -412.986220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.986220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.413448 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -130.871 Base-Backbone interact. energy: 0.084 local terms energy: -141.465983 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -405.581498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.581498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.740274 (E_RNA) where: Base-Base interactions energy: -279.260 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.688 local terms energy: -132.792846 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -29.790 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -379.686537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.686537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.336361 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -110.740 Base-Backbone interact. energy: 3.325 local terms energy: -142.073943 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -356.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.512473 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.750 local terms energy: -134.969735 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 6.685 (S_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: 133 Temperature: 1.200000 Total energy: -331.621953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.621953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.947900 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -92.336 Base-Backbone interact. energy: 0.324 local terms energy: -121.436132 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -21.691 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -304.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933653 (E_RNA) where: Base-Base interactions energy: -200.572 where: short stacking energy: -85.395 Base-Backbone interact. energy: 1.314 local terms energy: -110.675862 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -320.730143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.730143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757735 (E_RNA) where: Base-Base interactions energy: -218.522 where: short stacking energy: -92.297 Base-Backbone interact. energy: 0.660 local terms energy: -103.896113 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -13.446 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -288.995961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.995961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.578457 (E_RNA) where: Base-Base interactions energy: -190.685 where: short stacking energy: -89.887 Base-Backbone interact. energy: -1.329 local terms energy: -106.563751 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 9.582 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -464.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.061475 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.195 local terms energy: -133.951130 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -441.291232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.291232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.774837 (E_RNA) where: Base-Base interactions energy: -321.190 where: short stacking energy: -121.019 Base-Backbone interact. energy: 0.426 local terms energy: -124.010815 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -24.017 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -423.284403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.284403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.677163 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -119.707 Base-Backbone interact. energy: -1.039 local terms energy: -127.922256 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -397.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.591911 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -119.323 Base-Backbone interact. energy: 1.161 local terms energy: -142.664608 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -376.396772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.396772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594266 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -103.969 Base-Backbone interact. energy: -1.001 local terms energy: -119.515046 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -360.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.513864 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -108.565 Base-Backbone interact. energy: 0.105 local terms energy: -124.176510 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -23.979 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -339.943317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.943317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.418635 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -89.302 Base-Backbone interact. energy: -2.852 local terms energy: -125.761105 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -322.249262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.249262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.965609 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.765 local terms energy: -122.756204 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -311.584698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.584698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329668 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.857 local terms energy: -104.869275 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -275.847209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.847209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145801 (E_RNA) where: Base-Base interactions energy: -175.425 where: short stacking energy: -78.497 Base-Backbone interact. energy: 0.268 local terms energy: -101.988388 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -466.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.899854 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -126.691 Base-Backbone interact. energy: 0.498 local terms energy: -132.857375 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.121 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -450.977071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.428326 (E_RNA) where: Base-Base interactions energy: -320.791 where: short stacking energy: -127.256 Base-Backbone interact. energy: 0.614 local terms energy: -137.251319 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -27.316 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -408.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.246763 (E_RNA) where: Base-Base interactions energy: -277.260 where: short stacking energy: -110.504 Base-Backbone interact. energy: -2.217 local terms energy: -135.769240 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.628 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: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -395.322221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.322221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.102821 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -119.845 Base-Backbone interact. energy: -1.175 local terms energy: -139.513138 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -364.591897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883195 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -113.560 Base-Backbone interact. energy: 4.920 local terms energy: -129.076652 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -358.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.342782 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -103.153 Base-Backbone interact. energy: 0.508 local terms energy: -122.926625 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -17.673 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -340.861589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627074 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.792 local terms energy: -113.822710 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -327.300239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.300239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849725 (E_RNA) where: Base-Base interactions energy: -219.355 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.173 local terms energy: -114.322023 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -294.257271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.232179 (E_RNA) where: Base-Base interactions energy: -185.092 where: short stacking energy: -77.530 Base-Backbone interact. energy: -1.414 local terms energy: -113.725472 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -14.265 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -309.074698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.103253 (E_RNA) where: Base-Base interactions energy: -205.137 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.453 local terms energy: -103.512865 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -471.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474509 (E_RNA) where: Base-Base interactions energy: -335.447 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.388 local terms energy: -135.640226 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -442.818449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.818449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.167004 (E_RNA) where: Base-Base interactions energy: -315.345 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.670 local terms energy: -132.152535 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -27.332 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -393.259880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349486 (E_RNA) where: Base-Base interactions energy: -250.388 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.943 local terms energy: -142.018611 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -406.109502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.109502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.937423 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.090 local terms energy: -126.986567 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -26.240 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -345.882899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.882899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786679 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -112.314 Base-Backbone interact. energy: 0.401 local terms energy: -118.198269 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 5.904 (S_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: 136 Temperature: 1.150000 Total energy: -350.537486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.030260 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -100.602 Base-Backbone interact. energy: -1.348 local terms energy: -118.679800 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -23.041 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -346.638512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989399 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -91.032 Base-Backbone interact. energy: -1.450 local terms energy: -123.882955 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -23.879 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -331.713740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.558286 (E_RNA) where: Base-Base interactions energy: -209.512 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.560 local terms energy: -123.485729 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -20.306 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: 136 Temperature: 1.300000 Total energy: -326.422212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911609 (E_RNA) where: Base-Base interactions energy: -196.911 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.634 local terms energy: -132.366545 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 3.489 (S_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: 136 Temperature: 1.350000 Total energy: -287.072839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.072839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.135127 (E_RNA) where: Base-Base interactions energy: -195.706 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.632 local terms energy: -93.797213 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -476.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.496559 (E_RNA) where: Base-Base interactions energy: -338.267 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.647 local terms energy: -137.582467 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -455.210316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531586 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -120.469 Base-Backbone interact. energy: -1.919 local terms energy: -137.747329 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 8.321 (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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -394.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378986 (E_RNA) where: Base-Base interactions energy: -264.327 where: short stacking energy: -126.286 Base-Backbone interact. energy: -1.092 local terms energy: -129.960273 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -419.952498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.952498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.615600 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -105.722 Base-Backbone interact. energy: -1.411 local terms energy: -137.768590 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -368.663350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.663350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.791737 (E_RNA) where: Base-Base interactions energy: -245.164 where: short stacking energy: -93.448 Base-Backbone interact. energy: -1.545 local terms energy: -124.082325 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.911 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -351.928366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959676 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -102.884 Base-Backbone interact. energy: 0.996 local terms energy: -120.425192 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 8.031 (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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -318.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.965522 (E_RNA) where: Base-Base interactions energy: -214.873 where: short stacking energy: -88.718 Base-Backbone interact. energy: 3.192 local terms energy: -113.284267 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 6.725 (S_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: 137 Temperature: 1.250000 Total energy: -335.653275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.653275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354323 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -103.458 Base-Backbone interact. energy: -1.042 local terms energy: -112.957955 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -306.620109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.620109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.860671 (E_RNA) where: Base-Base interactions energy: -201.630 where: short stacking energy: -79.032 Base-Backbone interact. energy: 2.816 local terms energy: -113.046122 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -301.494604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.490187 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.567 local terms energy: -93.530339 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 2.996 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -463.877967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.471613 (E_RNA) where: Base-Base interactions energy: -329.599 where: short stacking energy: -120.197 Base-Backbone interact. energy: -1.531 local terms energy: -133.341354 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -443.634849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.634849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.161455 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -109.611 Base-Backbone interact. energy: -3.281 local terms energy: -135.801372 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -394.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.423226 (E_RNA) where: Base-Base interactions energy: -275.903 where: short stacking energy: -104.526 Base-Backbone interact. energy: -1.639 local terms energy: -117.881891 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -384.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.435508 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -114.032 Base-Backbone interact. energy: 0.567 local terms energy: -127.035160 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -31.636 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -361.367597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.595606 (E_RNA) where: Base-Base interactions energy: -242.821 where: short stacking energy: -101.873 Base-Backbone interact. energy: -1.036 local terms energy: -123.738540 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -22.650 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -345.670671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.670671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.505748 (E_RNA) where: Base-Base interactions energy: -239.743 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.178 local terms energy: -112.585323 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -24.945 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -329.362673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.362673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.608258 (E_RNA) where: Base-Base interactions energy: -227.752 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.263 local terms energy: -106.593806 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -17.102 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -326.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.292600 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -84.437 Base-Backbone interact. energy: 2.139 local terms energy: -120.464272 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 3.340 (S_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: 138 Temperature: 1.300000 Total energy: -314.709310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.632326 (E_RNA) where: Base-Base interactions energy: -204.420 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.434 local terms energy: -117.778263 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -291.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.682441 (E_RNA) where: Base-Base interactions energy: -208.932 where: short stacking energy: -78.477 Base-Backbone interact. energy: -3.472 local terms energy: -81.277968 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 2.233 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -479.960508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470365 (E_RNA) where: Base-Base interactions energy: -339.907 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.495 local terms energy: -140.067768 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -447.682743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004550 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -119.265 Base-Backbone interact. energy: -1.202 local terms energy: -135.649700 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -411.563594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.563594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.953655 (E_RNA) where: Base-Base interactions energy: -277.400 where: short stacking energy: -112.612 Base-Backbone interact. energy: -0.420 local terms energy: -135.133453 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -387.688671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.071857 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -116.081 Base-Backbone interact. energy: 0.182 local terms energy: -138.572647 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 8.383 (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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -371.466707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.466707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.589379 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.018 local terms energy: -129.893501 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -337.687735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.150890 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -103.027 Base-Backbone interact. energy: -1.506 local terms energy: -103.745929 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -21.336 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -357.351507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.013482 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -99.942 Base-Backbone interact. energy: 1.050 local terms energy: -115.348302 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -326.695079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693104 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -99.548 Base-Backbone interact. energy: 2.437 local terms energy: -119.163136 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -28.002 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -319.154684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.154684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.966820 (E_RNA) where: Base-Base interactions energy: -203.265 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.256 local terms energy: -118.446085 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -19.847 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -302.835117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.835117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.951681 (E_RNA) where: Base-Base interactions energy: -194.925 where: short stacking energy: -92.824 Base-Backbone interact. energy: -1.610 local terms energy: -110.416849 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -20.487 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -473.752406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.752406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815726 (E_RNA) where: Base-Base interactions energy: -330.599 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.697 local terms energy: -142.519865 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -462.843992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.843992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.010820 (E_RNA) where: Base-Base interactions energy: -329.272 where: short stacking energy: -114.278 Base-Backbone interact. energy: -1.858 local terms energy: -139.880269 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -390.497008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008257 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.927 local terms energy: -137.610975 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -377.611499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.611499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.545505 (E_RNA) where: Base-Base interactions energy: -277.235 where: short stacking energy: -100.051 Base-Backbone interact. energy: -1.045 local terms energy: -100.266425 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -374.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.768911 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -108.618 Base-Backbone interact. energy: 2.781 local terms energy: -128.505474 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -346.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.215632 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.243 local terms energy: -116.036834 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -18.979 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: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -332.077562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.077562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100417 (E_RNA) where: Base-Base interactions energy: -215.871 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.402 local terms energy: -118.827862 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -25.555 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -328.395297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.180630 (E_RNA) where: Base-Base interactions energy: -212.533 where: short stacking energy: -92.211 Base-Backbone interact. energy: 0.688 local terms energy: -119.336078 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -18.482 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -318.087751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.087751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.695106 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.667 local terms energy: -120.267018 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -310.922572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.922572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.776517 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.852 local terms energy: -107.189834 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -460.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.307665 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -121.546 Base-Backbone interact. energy: -1.595 local terms energy: -130.102542 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -29.774 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -446.180848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.576008 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -119.081 Base-Backbone interact. energy: -1.552 local terms energy: -133.930174 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -395.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.259318 (E_RNA) where: Base-Base interactions energy: -260.166 where: short stacking energy: -122.000 Base-Backbone interact. energy: 2.263 local terms energy: -143.355692 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -392.834954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.698685 (E_RNA) where: Base-Base interactions energy: -275.285 where: short stacking energy: -118.978 Base-Backbone interact. energy: 3.575 local terms energy: -127.988177 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -381.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.812244 (E_RNA) where: Base-Base interactions energy: -251.626 where: short stacking energy: -116.321 Base-Backbone interact. energy: 0.180 local terms energy: -130.366556 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -362.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.871749 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -98.076 Base-Backbone interact. energy: -1.550 local terms energy: -125.310653 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -20.976 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -348.059437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.059437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886781 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -103.449 Base-Backbone interact. energy: 1.064 local terms energy: -123.971716 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -21.201 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -336.180488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.180488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779278 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -87.846 Base-Backbone interact. energy: 0.788 local terms energy: -110.551577 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -317.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.041040 (E_RNA) where: Base-Base interactions energy: -222.610 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.577 local terms energy: -95.853828 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -299.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.284950 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -83.774 Base-Backbone interact. energy: -1.379 local terms energy: -117.557453 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -478.000728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.000728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429964 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -122.590 Base-Backbone interact. energy: -2.152 local terms energy: -140.627441 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 4.429 (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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -463.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645217 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.848 local terms energy: -131.059889 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -32.024 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -390.741583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.136067 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.917 local terms energy: -135.990252 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -388.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.934699 (E_RNA) where: Base-Base interactions energy: -279.369 where: short stacking energy: -100.637 Base-Backbone interact. energy: -1.795 local terms energy: -112.770283 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -379.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.962588 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.732 local terms energy: -123.819984 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -349.586391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.586391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.062753 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -103.631 Base-Backbone interact. energy: 1.815 local terms energy: -115.948378 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -21.352 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -344.230280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.645608 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -89.194 Base-Backbone interact. energy: 4.926 local terms energy: -115.742615 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -315.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.552333 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.193 local terms energy: -100.667474 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -13.520 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -308.261635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.261635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.601286 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -84.022 Base-Backbone interact. energy: 4.941 local terms energy: -112.580453 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 12.340 (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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -295.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568722 (E_RNA) where: Base-Base interactions energy: -187.658 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.921 local terms energy: -108.990229 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -11.612 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -474.719930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.929372 (E_RNA) where: Base-Base interactions energy: -344.400 where: short stacking energy: -128.492 Base-Backbone interact. energy: -1.647 local terms energy: -131.881873 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -26.909 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -455.227985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.227985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766100 (E_RNA) where: Base-Base interactions energy: -317.033 where: short stacking energy: -115.414 Base-Backbone interact. energy: -1.424 local terms energy: -137.309769 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -28.944 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -403.942604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.942604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.290014 (E_RNA) where: Base-Base interactions energy: -279.107 where: short stacking energy: -121.357 Base-Backbone interact. energy: -0.785 local terms energy: -130.397603 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 6.347 (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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -389.902084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414141 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -102.069 Base-Backbone interact. energy: 0.697 local terms energy: -125.343932 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -371.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327867 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -107.393 Base-Backbone interact. energy: -1.468 local terms energy: -111.854062 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -344.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.280984 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.003 local terms energy: -120.986053 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 2.799 (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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -350.387338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202923 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -95.108 Base-Backbone interact. energy: -2.749 local terms energy: -112.319047 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -21.938 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -317.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.510261 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -92.120 Base-Backbone interact. energy: -1.875 local terms energy: -119.234591 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -22.456 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -310.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.163037 (E_RNA) where: Base-Base interactions energy: -210.128 where: short stacking energy: -89.471 Base-Backbone interact. energy: 2.548 local terms energy: -106.582921 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -20.238 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -283.773294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.773294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.532490 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -82.248 Base-Backbone interact. energy: 2.711 local terms energy: -104.038408 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -465.110048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.863847 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -115.323 Base-Backbone interact. energy: -1.902 local terms energy: -138.960209 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -467.038959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.038959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470018 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.522 local terms energy: -137.869322 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -31.893 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: 144 Temperature: 1.000000 Total energy: -410.789482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.789482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237637 (E_RNA) where: Base-Base interactions energy: -274.079 where: short stacking energy: -122.179 Base-Backbone interact. energy: 0.545 local terms energy: -144.703199 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -391.335510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.285972 (E_RNA) where: Base-Base interactions energy: -273.076 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.551 local terms energy: -125.658241 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 7.950 (S_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: 144 Temperature: 1.100000 Total energy: -384.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.488867 (E_RNA) where: Base-Base interactions energy: -244.449 where: short stacking energy: -102.244 Base-Backbone interact. energy: -1.123 local terms energy: -140.916688 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -360.197035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.197035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816265 (E_RNA) where: Base-Base interactions energy: -233.827 where: short stacking energy: -91.982 Base-Backbone interact. energy: 0.834 local terms energy: -127.822918 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -25.810 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -334.228534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.228534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793488 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -91.371 Base-Backbone interact. energy: 3.570 local terms energy: -127.582391 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -20.858 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -339.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.713849 (E_RNA) where: Base-Base interactions energy: -244.020 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.346 local terms energy: -99.347380 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.490 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -291.193416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.193416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.588321 (E_RNA) where: Base-Base interactions energy: -195.387 where: short stacking energy: -64.861 Base-Backbone interact. energy: -2.795 local terms energy: -96.405672 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -284.859934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.886292 (E_RNA) where: Base-Base interactions energy: -182.921 where: short stacking energy: -76.661 Base-Backbone interact. energy: -1.179 local terms energy: -104.786698 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -457.162175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.162175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.099027 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -120.716 Base-Backbone interact. energy: 0.404 local terms energy: -138.228250 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -28.455 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -450.224687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.224687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.767663 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.726 local terms energy: -133.309468 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -419.328608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.328608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.344730 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -125.931 Base-Backbone interact. energy: -1.369 local terms energy: -148.588952 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -383.231405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010643 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -107.897 Base-Backbone interact. energy: -2.149 local terms energy: -121.614427 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -25.086 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -369.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.706299 (E_RNA) where: Base-Base interactions energy: -240.462 where: short stacking energy: -102.358 Base-Backbone interact. energy: -1.736 local terms energy: -132.508494 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -363.818867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.001789 (E_RNA) where: Base-Base interactions energy: -223.296 where: short stacking energy: -90.978 Base-Backbone interact. energy: -1.332 local terms energy: -139.373614 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -351.883323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.883323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.167760 (E_RNA) where: Base-Base interactions energy: -233.989 where: short stacking energy: -96.648 Base-Backbone interact. energy: -1.100 local terms energy: -117.078601 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -318.192958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.192958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514145 (E_RNA) where: Base-Base interactions energy: -199.501 where: short stacking energy: -90.848 Base-Backbone interact. energy: 0.280 local terms energy: -127.293346 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -320.865709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.865709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.632591 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -76.882 Base-Backbone interact. energy: -1.467 local terms energy: -110.139148 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 1.767 (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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -290.250917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.250917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.128519 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -82.847 Base-Backbone interact. energy: 1.102 local terms energy: -102.277512 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -474.727747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.727747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.954979 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -132.456 Base-Backbone interact. energy: -1.667 local terms energy: -152.420818 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 4.227 (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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -456.791967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.791967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856942 (E_RNA) where: Base-Base interactions energy: -313.907 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.553 local terms energy: -142.396374 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -32.028 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -403.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357469 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -102.907 Base-Backbone interact. energy: 1.341 local terms energy: -130.542377 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -25.797 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -392.279915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.279915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070884 (E_RNA) where: Base-Base interactions energy: -266.176 where: short stacking energy: -104.101 Base-Backbone interact. energy: 1.101 local terms energy: -129.996237 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 2.791 (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: 146 Temperature: 1.100000 Total energy: -389.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.013684 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -105.418 Base-Backbone interact. energy: -2.963 local terms energy: -130.337792 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -25.534 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: 146 Temperature: 1.150000 Total energy: -352.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.105572 (E_RNA) where: Base-Base interactions energy: -232.507 where: short stacking energy: -101.273 Base-Backbone interact. energy: 2.817 local terms energy: -123.415567 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -361.683395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.683395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.580898 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -98.308 Base-Backbone interact. energy: 0.051 local terms energy: -122.434628 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -21.771 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -303.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504254 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -83.864 Base-Backbone interact. energy: -0.565 local terms energy: -119.656386 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -14.944 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -304.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.784170 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -71.235 Base-Backbone interact. energy: 1.042 local terms energy: -112.987687 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -291.159997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.159997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015453 (E_RNA) where: Base-Base interactions energy: -199.991 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.106 local terms energy: -92.917848 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -468.340845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.340845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.237853 (E_RNA) where: Base-Base interactions energy: -324.280 where: short stacking energy: -120.714 Base-Backbone interact. energy: -1.283 local terms energy: -148.674721 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -446.351457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.351457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061285 (E_RNA) where: Base-Base interactions energy: -308.998 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.530 local terms energy: -137.532816 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.270 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -401.770075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.770075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.118843 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -108.549 Base-Backbone interact. energy: 3.017 local terms energy: -136.796020 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -396.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357528 (E_RNA) where: Base-Base interactions energy: -263.354 where: short stacking energy: -109.243 Base-Backbone interact. energy: -1.231 local terms energy: -138.772761 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -380.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800902 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -108.383 Base-Backbone interact. energy: -2.264 local terms energy: -123.733850 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -21.922 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -359.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.218620 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -101.021 Base-Backbone interact. energy: 0.728 local terms energy: -122.691974 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -22.836 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -346.533781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.871485 (E_RNA) where: Base-Base interactions energy: -229.069 where: short stacking energy: -92.632 Base-Backbone interact. energy: 2.572 local terms energy: -123.374993 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -316.208095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.379495 (E_RNA) where: Base-Base interactions energy: -205.810 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.483 local terms energy: -112.087129 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -23.144 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -284.023893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.023893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.283536 (E_RNA) where: Base-Base interactions energy: -195.209 where: short stacking energy: -67.526 Base-Backbone interact. energy: -1.159 local terms energy: -99.915977 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 12.260 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -275.910230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.910230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040219 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -81.523 Base-Backbone interact. energy: -1.683 local terms energy: -87.980769 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -1.345 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -458.969920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.969920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101091 (E_RNA) where: Base-Base interactions energy: -313.150 where: short stacking energy: -115.359 Base-Backbone interact. energy: -0.845 local terms energy: -145.106132 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -30.088 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -451.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.993404 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.295 local terms energy: -136.316931 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -25.920 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -392.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.304197 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -114.206 Base-Backbone interact. energy: -1.685 local terms energy: -128.507847 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -388.432992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.432992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667755 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.717 local terms energy: -126.509726 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -409.483022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.483022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.089674 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -115.501 Base-Backbone interact. energy: 0.784 local terms energy: -134.672810 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.182 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -389.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.543028 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -109.232 Base-Backbone interact. energy: -1.790 local terms energy: -118.664346 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -344.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.879934 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -99.334 Base-Backbone interact. energy: 0.553 local terms energy: -122.928852 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 3.992 (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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -317.235832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.235832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.944002 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -95.011 Base-Backbone interact. energy: 0.560 local terms energy: -99.748591 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -16.914 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -322.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.225318 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -84.840 Base-Backbone interact. energy: -1.240 local terms energy: -117.251186 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -295.278808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.278808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.213659 (E_RNA) where: Base-Base interactions energy: -206.048 where: short stacking energy: -73.088 Base-Backbone interact. energy: -1.362 local terms energy: -93.804417 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -8.514 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -451.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475878 (E_RNA) where: Base-Base interactions energy: -317.237 where: short stacking energy: -120.797 Base-Backbone interact. energy: -1.297 local terms energy: -132.941972 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -464.276033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.276033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425096 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -119.296 Base-Backbone interact. energy: -2.718 local terms energy: -134.445628 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -22.090 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -413.921828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.921828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.419876 (E_RNA) where: Base-Base interactions energy: -287.789 where: short stacking energy: -111.241 Base-Backbone interact. energy: -1.533 local terms energy: -131.097395 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -416.809620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.809620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.226226 (E_RNA) where: Base-Base interactions energy: -294.398 where: short stacking energy: -107.724 Base-Backbone interact. energy: 1.499 local terms energy: -127.326538 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -378.523433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.523433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.240091 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -101.110 Base-Backbone interact. energy: 0.355 local terms energy: -124.134223 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -388.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.145405 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -113.043 Base-Backbone interact. energy: 0.112 local terms energy: -135.718596 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -328.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457522 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -101.234 Base-Backbone interact. energy: 0.042 local terms energy: -109.524576 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -322.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285944 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.570 local terms energy: -100.604712 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -22.939 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -311.328461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.328461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.845452 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -77.916 Base-Backbone interact. energy: 0.285 local terms energy: -109.060972 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 1.517 (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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -281.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.786678 (E_RNA) where: Base-Base interactions energy: -180.764 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.985 local terms energy: -105.037483 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -473.504041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518929 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -125.925 Base-Backbone interact. energy: -1.960 local terms energy: -137.096226 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -442.149372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.700121 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.420 local terms energy: -130.806554 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -29.808 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: 150 Temperature: 1.000000 Total energy: -397.735769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.381016 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -112.997 Base-Backbone interact. energy: 1.826 local terms energy: -131.235596 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -31.886 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -387.390688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.392194 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.005 local terms energy: -130.897582 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -21.478 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -382.472747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.768194 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.277 local terms energy: -119.504917 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -24.563 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: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -362.079688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.740987 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -99.066 Base-Backbone interact. energy: 0.319 local terms energy: -120.831982 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -342.938533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.938533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806034 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.636 local terms energy: -120.769895 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -334.104145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.497967 (E_RNA) where: Base-Base interactions energy: -222.948 where: short stacking energy: -94.285 Base-Backbone interact. energy: 0.034 local terms energy: -119.584433 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -312.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408903 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.605 local terms energy: -116.882402 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -15.062 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: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -317.444486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.444486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477862 (E_RNA) where: Base-Base interactions energy: -223.619 where: short stacking energy: -73.012 Base-Backbone interact. energy: -1.673 local terms energy: -98.186243 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 6.033 (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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -464.531911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761087 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -122.435 Base-Backbone interact. energy: -1.770 local terms energy: -141.820787 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -29.879 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -456.754031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559373 (E_RNA) where: Base-Base interactions energy: -333.918 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.307 local terms energy: -123.334724 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -31.090 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -407.668828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.668828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.084371 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -111.035 Base-Backbone interact. energy: -1.286 local terms energy: -130.516631 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -405.668133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.668133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311335 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -113.643 Base-Backbone interact. energy: 1.513 local terms energy: -128.423381 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -26.030 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -362.488268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161883 (E_RNA) where: Base-Base interactions energy: -242.295 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.036 local terms energy: -124.831217 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 4.674 (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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -350.792736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.792736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.048126 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -110.079 Base-Backbone interact. energy: 1.567 local terms energy: -128.753106 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -347.893434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.893434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.781730 (E_RNA) where: Base-Base interactions energy: -227.280 where: short stacking energy: -94.234 Base-Backbone interact. energy: -1.110 local terms energy: -120.391667 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -310.618723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.618723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300050 (E_RNA) where: Base-Base interactions energy: -194.836 where: short stacking energy: -71.662 Base-Backbone interact. energy: -0.066 local terms energy: -119.397951 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -289.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.122708 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -71.066 Base-Backbone interact. energy: -1.117 local terms energy: -99.877693 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -14.952 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -277.426667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.426667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.806998 (E_RNA) where: Base-Base interactions energy: -187.078 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.515 local terms energy: -95.213528 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -471.154654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.154654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319710 (E_RNA) where: Base-Base interactions energy: -330.692 where: short stacking energy: -130.250 Base-Backbone interact. energy: -1.333 local terms energy: -139.294697 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -450.868481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.868481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.925257 (E_RNA) where: Base-Base interactions energy: -320.894 where: short stacking energy: -128.271 Base-Backbone interact. energy: -1.831 local terms energy: -134.200497 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -28.747 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -416.492834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.382950 (E_RNA) where: Base-Base interactions energy: -286.621 where: short stacking energy: -121.859 Base-Backbone interact. energy: 0.057 local terms energy: -136.819332 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -411.965845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.965845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.037425 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -93.682 Base-Backbone interact. energy: -1.413 local terms energy: -133.310937 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -383.692520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.692520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364413 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -113.476 Base-Backbone interact. energy: -2.727 local terms energy: -113.694020 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -21.272 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: 152 Temperature: 1.150000 Total energy: -341.629427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.719414 (E_RNA) where: Base-Base interactions energy: -219.699 where: short stacking energy: -83.762 Base-Backbone interact. energy: 0.121 local terms energy: -124.141896 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -338.260211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.424413 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.926 local terms energy: -122.807966 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -319.394174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864072 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -91.128 Base-Backbone interact. energy: -1.386 local terms energy: -109.190087 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -304.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182727 (E_RNA) where: Base-Base interactions energy: -196.851 where: short stacking energy: -78.471 Base-Backbone interact. energy: -1.237 local terms energy: -107.095353 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -313.883089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.089352 (E_RNA) where: Base-Base interactions energy: -214.798 where: short stacking energy: -86.134 Base-Backbone interact. energy: -1.610 local terms energy: -102.682104 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.307 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -472.731847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797182 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.839 local terms energy: -140.319416 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -30.855 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -447.476843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.476843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.646319 (E_RNA) where: Base-Base interactions energy: -322.898 where: short stacking energy: -114.439 Base-Backbone interact. energy: -1.565 local terms energy: -130.183278 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 7.169 (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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -397.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.233922 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -123.011 Base-Backbone interact. energy: -1.075 local terms energy: -144.166615 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -28.891 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -414.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.484367 (E_RNA) where: Base-Base interactions energy: -286.297 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.979 local terms energy: -128.208672 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -370.600645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.530979 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.809 local terms energy: -124.993792 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -21.529 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -334.509686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.287088 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -105.464 Base-Backbone interact. energy: -0.822 local terms energy: -121.985969 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -343.595274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.595274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610919 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -95.595 Base-Backbone interact. energy: -1.142 local terms energy: -122.605005 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -21.214 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -318.379516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.049159 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.429 local terms energy: -103.979153 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -308.758210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.758210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.383491 (E_RNA) where: Base-Base interactions energy: -202.020 where: short stacking energy: -91.866 Base-Backbone interact. energy: -1.226 local terms energy: -106.138058 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -297.838389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.838389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.009346 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -72.077 Base-Backbone interact. energy: 0.357 local terms energy: -99.984825 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -456.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910879 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -121.296 Base-Backbone interact. energy: -1.264 local terms energy: -136.644665 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -460.780477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.780477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846009 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -124.068 Base-Backbone interact. energy: -1.037 local terms energy: -141.505734 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -417.907016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.907016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.378338 (E_RNA) where: Base-Base interactions energy: -282.669 where: short stacking energy: -117.327 Base-Backbone interact. energy: -2.739 local terms energy: -135.970157 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -391.478230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.478230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115505 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.770 local terms energy: -123.598387 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -27.816 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -373.027448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218329 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.558 local terms energy: -132.818681 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -326.487234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.971717 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -92.242 Base-Backbone interact. energy: 0.084 local terms energy: -118.848017 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -354.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.518761 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.480 local terms energy: -115.741355 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -24.034 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -315.179503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.745374 (E_RNA) where: Base-Base interactions energy: -210.780 where: short stacking energy: -89.569 Base-Backbone interact. energy: 1.353 local terms energy: -108.318916 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -17.462 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -299.851409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.851409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.836907 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.527 local terms energy: -102.491756 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -307.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.469962 (E_RNA) where: Base-Base interactions energy: -200.786 where: short stacking energy: -80.539 Base-Backbone interact. energy: 2.481 local terms energy: -113.165084 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -457.886239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.886239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.098882 (E_RNA) where: Base-Base interactions energy: -313.137 where: short stacking energy: -115.280 Base-Backbone interact. energy: 0.702 local terms energy: -145.664794 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -477.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229765 (E_RNA) where: Base-Base interactions energy: -342.369 where: short stacking energy: -133.513 Base-Backbone interact. energy: -1.086 local terms energy: -141.774953 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 7.306 (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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -423.480960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.480960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.447295 (E_RNA) where: Base-Base interactions energy: -299.856 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.490 local terms energy: -127.101346 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -28.368 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -385.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213523 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.476 local terms energy: -136.899723 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -29.853 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -374.354818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700066 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.509 local terms energy: -116.484023 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -15.816 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -387.111291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.741703 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.750 local terms energy: -130.754115 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -28.332 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -349.549841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.123856 (E_RNA) where: Base-Base interactions energy: -231.062 where: short stacking energy: -99.359 Base-Backbone interact. energy: 1.010 local terms energy: -126.072233 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -324.416901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.416901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021303 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -88.845 Base-Backbone interact. energy: 3.219 local terms energy: -100.008731 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -307.265704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.265704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.441506 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -92.629 Base-Backbone interact. energy: -1.511 local terms energy: -117.220557 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 11.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -297.860590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.453436 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.353 local terms energy: -105.859505 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -476.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160332 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -129.312 Base-Backbone interact. energy: -2.039 local terms energy: -145.721925 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -452.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.485987 (E_RNA) where: Base-Base interactions energy: -324.077 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.081 local terms energy: -128.328145 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -417.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.445043 (E_RNA) where: Base-Base interactions energy: -279.984 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.705 local terms energy: -143.756494 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 7.088 (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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -413.041787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.041787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.433498 (E_RNA) where: Base-Base interactions energy: -280.901 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.659 local terms energy: -138.873382 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.286 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -360.327045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.327045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.792300 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -101.527 Base-Backbone interact. energy: 1.051 local terms energy: -131.678331 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -26.208 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -366.087920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984674 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -113.844 Base-Backbone interact. energy: -1.902 local terms energy: -117.840006 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -331.365188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.365188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.891522 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -96.878 Base-Backbone interact. energy: 2.193 local terms energy: -113.953505 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -19.117 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -309.244216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.244216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.670686 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -92.449 Base-Backbone interact. energy: -1.704 local terms energy: -93.971128 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -18.654 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -309.056238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.056238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.534343 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -78.780 Base-Backbone interact. energy: -1.398 local terms energy: -100.306640 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: 0.145 tors. eta vs tors. theta energy: -21.123 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -292.890626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.782441 (E_RNA) where: Base-Base interactions energy: -187.963 where: short stacking energy: -76.920 Base-Backbone interact. energy: 0.676 local terms energy: -110.495645 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -17.136 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -489.588110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.588110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338945 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -134.593 Base-Backbone interact. energy: 0.221 local terms energy: -145.756071 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 5.751 (S_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: 157 Temperature: 0.950000 Total energy: -453.149435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.149435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448291 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -116.029 Base-Backbone interact. energy: -1.127 local terms energy: -143.203787 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -424.183468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227593 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -113.215 Base-Backbone interact. energy: 0.426 local terms energy: -143.542482 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -403.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.993903 (E_RNA) where: Base-Base interactions energy: -278.959 where: short stacking energy: -130.460 Base-Backbone interact. energy: -1.236 local terms energy: -129.798403 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -363.712798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192303 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -111.552 Base-Backbone interact. energy: 2.898 local terms energy: -124.625111 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -24.310 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -361.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.802761 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.464 local terms energy: -129.549396 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.197 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -350.057199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.057199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.242046 (E_RNA) where: Base-Base interactions energy: -239.193 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.958 local terms energy: -116.091833 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -21.224 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -305.783628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.213943 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.425 local terms energy: -100.316637 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -286.552711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.552711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812305 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.841 local terms energy: -95.457435 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -9.537 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -281.756085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.444229 (E_RNA) where: Base-Base interactions energy: -187.731 where: short stacking energy: -88.010 Base-Backbone interact. energy: 3.336 local terms energy: -103.049689 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -473.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.229169 (E_RNA) where: Base-Base interactions energy: -341.484 where: short stacking energy: -121.868 Base-Backbone interact. energy: -2.412 local terms energy: -135.333003 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -455.247682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.842832 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.892 local terms energy: -135.552133 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -404.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.538515 (E_RNA) where: Base-Base interactions energy: -277.630 where: short stacking energy: -113.713 Base-Backbone interact. energy: -1.584 local terms energy: -129.324643 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -392.551001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.616004 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.880 local terms energy: -136.799407 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -355.246208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224421 (E_RNA) where: Base-Base interactions energy: -229.913 where: short stacking energy: -91.954 Base-Backbone interact. energy: -1.159 local terms energy: -129.153085 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -26.021 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: 158 Temperature: 1.150000 Total energy: -348.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539064 (E_RNA) where: Base-Base interactions energy: -234.962 where: short stacking energy: -105.715 Base-Backbone interact. energy: 1.613 local terms energy: -118.190705 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -22.161 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -353.417637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196632 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -114.859 Base-Backbone interact. energy: 7.056 local terms energy: -128.458980 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -32.156 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -326.044813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.849826 (E_RNA) where: Base-Base interactions energy: -212.729 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.446 local terms energy: -113.674479 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -19.618 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: 158 Temperature: 1.300000 Total energy: -286.470397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.470397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.879826 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -72.186 Base-Backbone interact. energy: -1.033 local terms energy: -106.063388 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -275.920222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.920222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261221 (E_RNA) where: Base-Base interactions energy: -188.385 where: short stacking energy: -76.982 Base-Backbone interact. energy: 2.797 local terms energy: -98.673204 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 8.341 (S_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: 159 Temperature: 0.900000 Total energy: -479.078518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090825 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -121.967 Base-Backbone interact. energy: -1.082 local terms energy: -145.157826 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -32.655 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -454.639200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.639200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.177788 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -118.468 Base-Backbone interact. energy: 0.953 local terms energy: -129.765926 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -395.447780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.447780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.209666 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.372 local terms energy: -135.744676 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -400.707086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.120020 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.592 local terms energy: -144.174174 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 9.413 (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: 159 Temperature: 1.100000 Total energy: -354.065958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.261244 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.245 local terms energy: -124.944003 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -362.941065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.584334 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -107.522 Base-Backbone interact. energy: 0.146 local terms energy: -120.462063 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.249 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -346.732218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.732218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282418 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -97.031 Base-Backbone interact. energy: -1.466 local terms energy: -121.162364 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -19.696 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -310.578899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.572780 (E_RNA) where: Base-Base interactions energy: -217.401 where: short stacking energy: -85.201 Base-Backbone interact. energy: 3.709 local terms energy: -98.881015 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -314.215559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.215559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530817 (E_RNA) where: Base-Base interactions energy: -207.984 where: short stacking energy: -97.523 Base-Backbone interact. energy: 0.874 local terms energy: -108.420937 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -280.881916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.881916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.250099 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -79.316 Base-Backbone interact. energy: -1.243 local terms energy: -98.422527 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.105 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -476.128721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098691 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -131.853 Base-Backbone interact. energy: -2.721 local terms energy: -146.014518 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -452.367028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.695648 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.276 local terms energy: -133.082391 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -410.601046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.601046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962286 (E_RNA) where: Base-Base interactions energy: -279.598 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.511 local terms energy: -134.853505 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.715 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -393.738119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.738119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.240899 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.253 local terms energy: -138.975042 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -28.572 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -355.528704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.950590 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -96.875 Base-Backbone interact. energy: -1.338 local terms energy: -136.881057 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -325.924694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.601409 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -102.226 Base-Backbone interact. energy: -1.714 local terms energy: -97.344812 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -19.345 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -333.177000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.177000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540018 (E_RNA) where: Base-Base interactions energy: -217.624 where: short stacking energy: -98.961 Base-Backbone interact. energy: 0.796 local terms energy: -120.712128 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -24.057 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -321.052506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.052506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112590 (E_RNA) where: Base-Base interactions energy: -218.105 where: short stacking energy: -75.757 Base-Backbone interact. energy: 3.993 local terms energy: -108.000757 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -304.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204953 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -83.051 Base-Backbone interact. energy: -1.936 local terms energy: -107.714200 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 3.432 (S_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: 160 Temperature: 1.350000 Total energy: -293.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.733541 (E_RNA) where: Base-Base interactions energy: -185.550 where: short stacking energy: -85.203 Base-Backbone interact. energy: 0.994 local terms energy: -112.177928 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 3.713 (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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -465.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630852 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -127.535 Base-Backbone interact. energy: -2.846 local terms energy: -136.059870 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -449.259605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.259605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687345 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -125.895 Base-Backbone interact. energy: 0.602 local terms energy: -132.645398 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.875 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -412.299860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.299860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.272598 (E_RNA) where: Base-Base interactions energy: -279.966 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.982 local terms energy: -139.324901 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 7.973 (S_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: 161 Temperature: 1.050000 Total energy: -378.607980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.607980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.590941 (E_RNA) where: Base-Base interactions energy: -237.358 where: short stacking energy: -109.970 Base-Backbone interact. energy: -1.288 local terms energy: -142.945197 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.588 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -349.533520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.533520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.973859 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -96.304 Base-Backbone interact. energy: 0.747 local terms energy: -128.060430 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -357.447310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.447310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.789521 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -104.425 Base-Backbone interact. energy: -1.532 local terms energy: -130.669825 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -357.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526675 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -98.914 Base-Backbone interact. energy: 0.319 local terms energy: -137.272878 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -30.752 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -341.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.756663 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.811 local terms energy: -113.278933 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 3.133 (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: 161 Temperature: 1.300000 Total energy: -302.448089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.320993 (E_RNA) where: Base-Base interactions energy: -199.662 where: short stacking energy: -80.193 Base-Backbone interact. energy: 0.372 local terms energy: -105.030421 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -13.724 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -296.476420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.476420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933470 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -72.856 Base-Backbone interact. energy: -2.315 local terms energy: -98.613671 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -474.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070627 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -117.088 Base-Backbone interact. energy: -1.942 local terms energy: -141.123341 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -457.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492509 (E_RNA) where: Base-Base interactions energy: -322.217 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.478 local terms energy: -134.796898 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -393.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119651 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -113.246 Base-Backbone interact. energy: 1.147 local terms energy: -134.493131 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -25.232 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -379.424762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.424762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810787 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -114.741 Base-Backbone interact. energy: 1.320 local terms energy: -127.052633 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -360.502756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.502756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.798920 (E_RNA) where: Base-Base interactions energy: -227.895 where: short stacking energy: -96.174 Base-Backbone interact. energy: 0.733 local terms energy: -133.636327 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.751 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -356.043519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987937 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.892 local terms energy: -129.746531 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -23.764 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -319.864703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.864703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546576 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -85.291 Base-Backbone interact. energy: -1.214 local terms energy: -111.504666 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -312.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.125670 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.007 local terms energy: -107.537921 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 12.845 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -302.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.312258 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.606 local terms energy: -109.872269 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -295.145443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.133107 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -68.118 Base-Backbone interact. energy: -1.522 local terms energy: -97.541095 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -9.452 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -484.026032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.026032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.645394 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -136.913 Base-Backbone interact. energy: -2.033 local terms energy: -143.640178 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -454.019411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.019411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.334503 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.192 local terms energy: -134.958240 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -393.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444109 (E_RNA) where: Base-Base interactions energy: -255.951 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.326 local terms energy: -146.167780 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 8.494 (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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -366.149544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.149544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965709 (E_RNA) where: Base-Base interactions energy: -238.731 where: short stacking energy: -109.953 Base-Backbone interact. energy: 0.027 local terms energy: -128.261295 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -375.876135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.876135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215002 (E_RNA) where: Base-Base interactions energy: -244.600 where: short stacking energy: -103.330 Base-Backbone interact. energy: -2.579 local terms energy: -134.036718 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 5.339 (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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -354.596901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.596901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.512080 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.827 local terms energy: -117.589492 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -360.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.176594 (E_RNA) where: Base-Base interactions energy: -242.295 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.418 local terms energy: -123.464190 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -296.556532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.556532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.730246 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -80.546 Base-Backbone interact. energy: 0.633 local terms energy: -117.484444 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -16.094 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -318.986704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.836944 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -92.451 Base-Backbone interact. energy: -1.469 local terms energy: -111.355309 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -23.860 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -289.382393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062963 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.740 local terms energy: -100.803947 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -470.776401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026174 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -131.936 Base-Backbone interact. energy: -3.480 local terms energy: -149.986105 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -443.622936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.622936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.792520 (E_RNA) where: Base-Base interactions energy: -306.165 where: short stacking energy: -122.500 Base-Backbone interact. energy: -0.418 local terms energy: -137.209002 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -397.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639465 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.650 local terms energy: -140.271920 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -29.034 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -371.744987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.162834 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.557 local terms energy: -119.322534 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -18.554 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -363.479567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.479567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.682805 (E_RNA) where: Base-Base interactions energy: -232.047 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.188 local terms energy: -134.448162 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -27.622 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -362.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.278812 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -112.566 Base-Backbone interact. energy: -0.313 local terms energy: -118.461868 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 8.541 (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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -315.206080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.206080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.071505 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -82.962 Base-Backbone interact. energy: -1.646 local terms energy: -107.774941 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -326.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732710 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.070 local terms energy: -118.473286 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -27.992 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -308.140212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.734746 (E_RNA) where: Base-Base interactions energy: -197.713 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.883 local terms energy: -112.138624 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -18.952 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -309.994890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.994890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063651 (E_RNA) where: Base-Base interactions energy: -199.911 where: short stacking energy: -76.467 Base-Backbone interact. energy: 0.180 local terms energy: -112.332877 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -19.017 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -447.872376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642085 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -108.964 Base-Backbone interact. energy: -2.160 local terms energy: -129.770484 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -419.365875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.440448 (E_RNA) where: Base-Base interactions energy: -276.565 where: short stacking energy: -133.336 Base-Backbone interact. energy: 0.453 local terms energy: -149.328946 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -461.645954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.645954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.061070 (E_RNA) where: Base-Base interactions energy: -316.464 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.981 local terms energy: -144.616016 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.161 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: 165 Temperature: 1.050000 Total energy: -359.120099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.120099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.106119 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -108.670 Base-Backbone interact. energy: 0.308 local terms energy: -131.246242 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -21.389 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -364.545634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042101 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -104.504 Base-Backbone interact. energy: 5.664 local terms energy: -132.397921 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -348.608608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.608608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220282 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.988 local terms energy: -128.544342 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -24.943 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -351.089277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.089277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612174 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -93.298 Base-Backbone interact. energy: -2.437 local terms energy: -113.267745 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -334.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501460 (E_RNA) where: Base-Base interactions energy: -215.362 where: short stacking energy: -96.056 Base-Backbone interact. energy: 1.167 local terms energy: -123.306404 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.195 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -330.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275062 (E_RNA) where: Base-Base interactions energy: -222.122 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.451 local terms energy: -109.702119 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -19.621 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -291.024395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.024395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.985360 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -66.007 Base-Backbone interact. energy: -1.524 local terms energy: -106.165893 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -8.489 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -463.345998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.291384 (E_RNA) where: Base-Base interactions energy: -340.906 where: short stacking energy: -125.144 Base-Backbone interact. energy: -1.674 local terms energy: -127.711164 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -440.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.358974 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.409 local terms energy: -144.738053 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -40.645 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -452.196035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.196035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622233 (E_RNA) where: Base-Base interactions energy: -317.427 where: short stacking energy: -138.947 Base-Backbone interact. energy: -1.424 local terms energy: -133.771238 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -367.773100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.773100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340156 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -93.335 Base-Backbone interact. energy: 1.073 local terms energy: -132.984418 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -354.769072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.407047 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -114.008 Base-Backbone interact. energy: -1.799 local terms energy: -128.215469 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -358.783306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.634653 (E_RNA) where: Base-Base interactions energy: -239.678 where: short stacking energy: -103.530 Base-Backbone interact. energy: 3.078 local terms energy: -123.034717 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -25.244 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -354.598793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.598793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.643361 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.796 local terms energy: -125.213118 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -321.466440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.466440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.214321 (E_RNA) where: Base-Base interactions energy: -212.780 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.570 local terms energy: -117.864822 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -313.547212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.547212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.089494 (E_RNA) where: Base-Base interactions energy: -203.834 where: short stacking energy: -95.191 Base-Backbone interact. energy: -0.895 local terms energy: -110.359950 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -295.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.750411 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -64.198 Base-Backbone interact. energy: 0.876 local terms energy: -101.764413 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -470.437984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360669 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -129.001 Base-Backbone interact. energy: -1.624 local terms energy: -139.739005 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 8.923 (S_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: 167 Temperature: 0.950000 Total energy: -435.705973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.705973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.785449 (E_RNA) where: Base-Base interactions energy: -310.395 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.979 local terms energy: -124.410787 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -408.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.878294 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.742 local terms energy: -147.128639 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -31.048 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -372.036593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.036593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292201 (E_RNA) where: Base-Base interactions energy: -246.002 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.662 local terms energy: -127.628754 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -27.324 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -351.236812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.236812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873621 (E_RNA) where: Base-Base interactions energy: -234.294 where: short stacking energy: -95.613 Base-Backbone interact. energy: 0.880 local terms energy: -122.458961 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -351.472207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.472207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.546613 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.878 local terms energy: -114.738944 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -368.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520428 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -100.729 Base-Backbone interact. energy: 0.302 local terms energy: -118.342392 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -333.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.159056 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -88.740 Base-Backbone interact. energy: -1.905 local terms energy: -117.927643 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -18.984 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -295.221552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.221552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032776 (E_RNA) where: Base-Base interactions energy: -199.429 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.970 local terms energy: -102.633617 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -305.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.611869 (E_RNA) where: Base-Base interactions energy: -196.915 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.535 local terms energy: -110.161944 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -464.330730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.128716 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -118.153 Base-Backbone interact. energy: -2.946 local terms energy: -139.492606 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -434.789674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.789674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.207281 (E_RNA) where: Base-Base interactions energy: -300.538 where: short stacking energy: -126.227 Base-Backbone interact. energy: -1.136 local terms energy: -133.533390 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -411.024599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.024599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.622211 (E_RNA) where: Base-Base interactions energy: -273.801 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.583 local terms energy: -143.238872 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -391.877100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670534 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -121.361 Base-Backbone interact. energy: 0.029 local terms energy: -131.801269 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -28.107 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -338.826328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.826328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.693892 (E_RNA) where: Base-Base interactions energy: -215.200 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.685 local terms energy: -125.808373 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -366.625505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.881767 (E_RNA) where: Base-Base interactions energy: -247.406 where: short stacking energy: -112.404 Base-Backbone interact. energy: 1.611 local terms energy: -121.085896 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -353.626830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.858661 (E_RNA) where: Base-Base interactions energy: -236.109 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.375 local terms energy: -120.375004 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -355.072561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.521625 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -103.663 Base-Backbone interact. energy: 0.606 local terms energy: -121.536793 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -23.627 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -315.977895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.469269 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.948 local terms energy: -110.811675 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -297.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.983123 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.340 local terms energy: -113.593122 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -463.395562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.395562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018314 (E_RNA) where: Base-Base interactions energy: -320.915 where: short stacking energy: -119.704 Base-Backbone interact. energy: -1.632 local terms energy: -147.471588 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -25.916 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -432.437627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.437627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.843493 (E_RNA) where: Base-Base interactions energy: -294.624 where: short stacking energy: -123.802 Base-Backbone interact. energy: -1.368 local terms energy: -136.852172 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -28.590 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: 169 Temperature: 1.000000 Total energy: -418.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.324950 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -129.176 Base-Backbone interact. energy: 2.138 local terms energy: -149.366582 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -389.713526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651392 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -110.024 Base-Backbone interact. energy: 0.261 local terms energy: -131.401232 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -355.603893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.603893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.860763 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.751 local terms energy: -123.081177 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -25.713 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -338.774089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.774089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.480899 (E_RNA) where: Base-Base interactions energy: -223.516 where: short stacking energy: -93.345 Base-Backbone interact. energy: -0.053 local terms energy: -115.912129 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -18.909 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -363.062480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.215001 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -110.353 Base-Backbone interact. energy: -1.794 local terms energy: -107.322283 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -19.243 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -345.218052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.218052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.754557 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -99.177 Base-Backbone interact. energy: 0.048 local terms energy: -118.240542 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -305.228970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.228970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.850470 (E_RNA) where: Base-Base interactions energy: -194.926 where: short stacking energy: -85.719 Base-Backbone interact. energy: -1.767 local terms energy: -118.157968 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -295.625113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.625113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.013459 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -89.459 Base-Backbone interact. energy: 1.529 local terms energy: -103.836416 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -17.029 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -482.239212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500204 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -116.328 Base-Backbone interact. energy: -2.028 local terms energy: -136.798160 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -444.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.174407 (E_RNA) where: Base-Base interactions energy: -302.006 where: short stacking energy: -128.453 Base-Backbone interact. energy: -1.387 local terms energy: -140.781042 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -390.738559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.738559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666489 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.514 local terms energy: -130.053794 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -385.685442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.363423 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -122.470 Base-Backbone interact. energy: 3.110 local terms energy: -142.782111 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -396.971125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.971125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.519179 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -98.456 Base-Backbone interact. energy: 0.262 local terms energy: -121.725677 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -324.346627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403748 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -89.884 Base-Backbone interact. energy: -2.634 local terms energy: -109.658597 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -337.732013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.732013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.467879 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -93.125 Base-Backbone interact. energy: 0.998 local terms energy: -115.288670 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 1.736 (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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -368.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701310 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -110.505 Base-Backbone interact. energy: 2.729 local terms energy: -124.021995 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -26.362 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -309.900659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.900659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.934970 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -90.892 Base-Backbone interact. energy: 0.216 local terms energy: -107.861929 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -18.450 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -313.580106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.580106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.219131 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -90.937 Base-Backbone interact. energy: 2.660 local terms energy: -98.239570 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -471.057218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.896081 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -115.823 Base-Backbone interact. energy: -1.948 local terms energy: -151.636346 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 7.839 (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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -435.383117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.383117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.514995 (E_RNA) where: Base-Base interactions energy: -299.977 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.584 local terms energy: -134.953722 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -395.431145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.228856 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -123.165 Base-Backbone interact. energy: 0.106 local terms energy: -135.196720 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.746 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -413.789878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.789878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.244990 (E_RNA) where: Base-Base interactions energy: -275.635 where: short stacking energy: -115.460 Base-Backbone interact. energy: 0.345 local terms energy: -140.954531 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -29.536 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -362.221929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.398460 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -115.430 Base-Backbone interact. energy: 1.330 local terms energy: -120.527572 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -345.303337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117311 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -105.040 Base-Backbone interact. energy: -1.006 local terms energy: -118.850197 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -347.347105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.273874 (E_RNA) where: Base-Base interactions energy: -233.089 where: short stacking energy: -104.835 Base-Backbone interact. energy: 1.260 local terms energy: -116.444218 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -20.887 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -312.210877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.210877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.370718 (E_RNA) where: Base-Base interactions energy: -218.175 where: short stacking energy: -96.700 Base-Backbone interact. energy: 2.271 local terms energy: -101.466763 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -311.347304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.347304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.541596 (E_RNA) where: Base-Base interactions energy: -204.792 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.743 local terms energy: -109.006111 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -14.205 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -302.355508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.355508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.806981 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -86.322 Base-Backbone interact. energy: 2.041 local terms energy: -103.130557 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -25.289 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -474.713279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.713279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879876 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.282 local terms energy: -143.654380 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -440.905367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.905367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372870 (E_RNA) where: Base-Base interactions energy: -309.730 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.680 local terms energy: -130.962808 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -31.444 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -448.962733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.962733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526797 (E_RNA) where: Base-Base interactions energy: -313.100 where: short stacking energy: -132.806 Base-Backbone interact. energy: 0.037 local terms energy: -136.463595 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -386.315178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.315178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.380768 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -113.127 Base-Backbone interact. energy: 2.353 local terms energy: -134.779084 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -28.870 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -362.714703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.953865 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -103.869 Base-Backbone interact. energy: 0.953 local terms energy: -132.021354 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -29.642 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: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -363.642839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.642839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826057 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -90.918 Base-Backbone interact. energy: -1.753 local terms energy: -127.273547 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -25.258 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -334.900206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.900206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.263769 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -88.445 Base-Backbone interact. energy: 0.869 local terms energy: -119.937864 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -18.884 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -350.079011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.688251 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.931 local terms energy: -115.965723 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -305.748619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.839033 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -91.157 Base-Backbone interact. energy: 0.913 local terms energy: -105.199188 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -312.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.331480 (E_RNA) where: Base-Base interactions energy: -218.934 where: short stacking energy: -95.508 Base-Backbone interact. energy: 0.585 local terms energy: -101.982087 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 7.408 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -469.251459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.075881 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -119.496 Base-Backbone interact. energy: -2.277 local terms energy: -151.202833 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -441.571663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.571663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987681 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -118.825 Base-Backbone interact. energy: 0.660 local terms energy: -137.326231 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -421.286623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.286623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.489809 (E_RNA) where: Base-Base interactions energy: -294.326 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.099 local terms energy: -127.064265 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -380.029003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.029003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434463 (E_RNA) where: Base-Base interactions energy: -247.913 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.004 local terms energy: -134.517843 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -26.607 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -361.153718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.417944 (E_RNA) where: Base-Base interactions energy: -240.623 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.433 local terms energy: -125.362165 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -336.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.102383 (E_RNA) where: Base-Base interactions energy: -223.779 where: short stacking energy: -100.320 Base-Backbone interact. energy: -1.579 local terms energy: -112.744837 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -335.727545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.727545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.766682 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -102.610 Base-Backbone interact. energy: 0.528 local terms energy: -115.188147 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -329.531750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204945 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -93.683 Base-Backbone interact. energy: -1.556 local terms energy: -115.552825 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -21.022 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -301.472825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.472825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975104 (E_RNA) where: Base-Base interactions energy: -197.700 where: short stacking energy: -83.436 Base-Backbone interact. energy: 2.283 local terms energy: -118.557777 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -299.959691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.959691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.714258 (E_RNA) where: Base-Base interactions energy: -196.318 where: short stacking energy: -89.413 Base-Backbone interact. energy: -1.692 local terms energy: -111.705102 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 9.755 (S_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: 174 Temperature: 0.900000 Total energy: -459.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.020884 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.816 local terms energy: -134.058125 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -422.038229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.392327 (E_RNA) where: Base-Base interactions energy: -294.301 where: short stacking energy: -118.693 Base-Backbone interact. energy: 7.791 local terms energy: -135.881906 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -414.095729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.095729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.286776 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -112.804 Base-Backbone interact. energy: 0.433 local terms energy: -134.720349 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -368.818637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427034 (E_RNA) where: Base-Base interactions energy: -242.324 where: short stacking energy: -102.812 Base-Backbone interact. energy: -1.678 local terms energy: -131.425154 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -377.777404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.548082 (E_RNA) where: Base-Base interactions energy: -272.307 where: short stacking energy: -100.936 Base-Backbone interact. energy: 0.438 local terms energy: -113.679242 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -357.192207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.192207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069252 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -98.790 Base-Backbone interact. energy: 1.292 local terms energy: -133.769866 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 3.877 (S_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: 174 Temperature: 1.200000 Total energy: -331.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394975 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -86.227 Base-Backbone interact. energy: 1.939 local terms energy: -116.603049 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -16.907 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -330.128732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908800 (E_RNA) where: Base-Base interactions energy: -203.180 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.775 local terms energy: -129.954435 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -14.932 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -313.361727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.361727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.604989 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.709 local terms energy: -107.734594 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -300.553881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.553881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477343 (E_RNA) where: Base-Base interactions energy: -193.382 where: short stacking energy: -78.652 Base-Backbone interact. energy: -1.603 local terms energy: -109.492464 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -474.135322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863890 (E_RNA) where: Base-Base interactions energy: -341.185 where: short stacking energy: -133.066 Base-Backbone interact. energy: -4.483 local terms energy: -137.196393 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 8.729 (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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -441.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.705301 (E_RNA) where: Base-Base interactions energy: -298.531 where: short stacking energy: -130.933 Base-Backbone interact. energy: 0.541 local terms energy: -143.715076 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.086 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -429.875124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.875124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.118743 (E_RNA) where: Base-Base interactions energy: -300.090 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.400 local terms energy: -129.628908 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -26.660 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -405.881921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.881921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.014978 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.017 local terms energy: -132.945989 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -22.718 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -375.962031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.962031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.404591 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -97.009 Base-Backbone interact. energy: -1.948 local terms energy: -119.515414 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.555 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -330.684597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.684597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.059349 (E_RNA) where: Base-Base interactions energy: -213.449 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.654 local terms energy: -117.956362 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 1.375 (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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -348.080693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.080693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.814984 (E_RNA) where: Base-Base interactions energy: -228.121 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.533 local terms energy: -120.160582 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -320.178878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.178878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.889085 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -97.084 Base-Backbone interact. energy: -1.829 local terms energy: -111.411652 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 6.710 (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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -331.893961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.893961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.657630 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -87.506 Base-Backbone interact. energy: 1.683 local terms energy: -109.333185 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -312.202599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.202599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.309750 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -81.531 Base-Backbone interact. energy: -2.413 local terms energy: -101.271235 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -2.685 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -460.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675539 (E_RNA) where: Base-Base interactions energy: -323.204 where: short stacking energy: -129.655 Base-Backbone interact. energy: -1.857 local terms energy: -140.614243 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -450.429541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.429541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.715690 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -124.755 Base-Backbone interact. energy: 3.561 local terms energy: -148.757715 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -404.855247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802286 (E_RNA) where: Base-Base interactions energy: -272.475 where: short stacking energy: -111.349 Base-Backbone interact. energy: -0.479 local terms energy: -132.848580 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -27.801 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -401.631045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.631045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.667128 (E_RNA) where: Base-Base interactions energy: -274.968 where: short stacking energy: -94.195 Base-Backbone interact. energy: -2.737 local terms energy: -127.962803 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -21.392 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -389.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.630826 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.272 local terms energy: -133.890052 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -23.909 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -357.113097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.113097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.540224 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -98.930 Base-Backbone interact. energy: 0.638 local terms energy: -126.362954 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -337.379958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.379958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.435273 (E_RNA) where: Base-Base interactions energy: -229.061 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.498 local terms energy: -111.875645 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -331.904447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.904447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.330160 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.727 local terms energy: -122.043441 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -310.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806306 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.407 local terms energy: -105.728012 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -290.877937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.877937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187174 (E_RNA) where: Base-Base interactions energy: -170.803 where: short stacking energy: -83.359 Base-Backbone interact. energy: 1.525 local terms energy: -125.909381 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -19.515 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -472.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.189053 (E_RNA) where: Base-Base interactions energy: -337.887 where: short stacking energy: -139.824 Base-Backbone interact. energy: -2.889 local terms energy: -139.412970 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -449.157208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310957 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.173 local terms energy: -149.233875 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -411.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.496885 (E_RNA) where: Base-Base interactions energy: -278.343 where: short stacking energy: -118.273 Base-Backbone interact. energy: 1.886 local terms energy: -135.039806 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -29.926 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -378.114642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.063734 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -101.190 Base-Backbone interact. energy: 0.827 local terms energy: -125.607349 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -22.194 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -395.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.549842 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -109.699 Base-Backbone interact. energy: 2.208 local terms energy: -131.306832 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -359.870588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.870588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.677929 (E_RNA) where: Base-Base interactions energy: -241.140 where: short stacking energy: -106.957 Base-Backbone interact. energy: 0.278 local terms energy: -125.816591 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 6.807 (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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -327.412177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.412177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.559823 (E_RNA) where: Base-Base interactions energy: -209.841 where: short stacking energy: -98.335 Base-Backbone interact. energy: 0.899 local terms energy: -121.617842 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -336.305368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.709109 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -90.525 Base-Backbone interact. energy: 2.273 local terms energy: -115.972802 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -340.935203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784492 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.785 local terms energy: -117.069370 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -23.814 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -305.219934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.219934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662202 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.857 local terms energy: -102.407535 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -19.029 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -454.876278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.876278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920631 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -121.054 Base-Backbone interact. energy: -1.725 local terms energy: -139.997804 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 6.044 (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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -437.463292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.463292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.941981 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.131 local terms energy: -138.275250 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -418.281282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854832 (E_RNA) where: Base-Base interactions energy: -291.328 where: short stacking energy: -121.012 Base-Backbone interact. energy: -1.043 local terms energy: -126.484496 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -23.931 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -404.081567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766469 (E_RNA) where: Base-Base interactions energy: -284.618 where: short stacking energy: -111.031 Base-Backbone interact. energy: 0.976 local terms energy: -122.124930 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -392.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.808191 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -108.336 Base-Backbone interact. energy: -1.035 local terms energy: -130.626628 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 8.861 (S_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: 178 Temperature: 1.150000 Total energy: -360.840635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.956902 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -89.443 Base-Backbone interact. energy: 1.112 local terms energy: -106.995804 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -19.536 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -339.800689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.298897 (E_RNA) where: Base-Base interactions energy: -222.636 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.405 local terms energy: -117.257989 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -20.950 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -319.049711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.621392 (E_RNA) where: Base-Base interactions energy: -220.186 where: short stacking energy: -86.615 Base-Backbone interact. energy: 4.773 local terms energy: -104.208245 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -19.986 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -312.999353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.502439 (E_RNA) where: Base-Base interactions energy: -213.908 where: short stacking energy: -107.231 Base-Backbone interact. energy: 1.703 local terms energy: -109.298407 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -318.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.300370 (E_RNA) where: Base-Base interactions energy: -212.016 where: short stacking energy: -90.161 Base-Backbone interact. energy: 1.261 local terms energy: -110.545844 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -20.904 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -466.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835016 (E_RNA) where: Base-Base interactions energy: -332.019 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.802 local terms energy: -140.013993 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -29.439 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -431.245741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.245741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903952 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -127.539 Base-Backbone interact. energy: -1.110 local terms energy: -137.958301 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -411.854638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983335 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.832 local terms energy: -141.929301 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -405.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.192127 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.495 local terms energy: -133.483784 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 5.822 (S_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: 179 Temperature: 1.100000 Total energy: -388.132975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.132975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.654209 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -117.442 Base-Backbone interact. energy: 0.618 local terms energy: -128.455865 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -27.261 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -359.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167250 (E_RNA) where: Base-Base interactions energy: -226.339 where: short stacking energy: -101.645 Base-Backbone interact. energy: -1.518 local terms energy: -133.309816 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.453 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -364.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.440373 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -96.363 Base-Backbone interact. energy: 0.932 local terms energy: -121.510030 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -323.009021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.009021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.534901 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -95.056 Base-Backbone interact. energy: -1.207 local terms energy: -105.830907 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -17.909 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -321.999182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.999182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890485 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.561 local terms energy: -106.222263 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -286.701353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.273326 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -87.407 Base-Backbone interact. energy: -1.191 local terms energy: -104.385296 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -11.440 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -459.149295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326343 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -130.680 Base-Backbone interact. energy: 0.842 local terms energy: -140.982148 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -443.528195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.528195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179576 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -123.672 Base-Backbone interact. energy: -0.552 local terms energy: -136.430801 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -414.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.706837 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -124.394 Base-Backbone interact. energy: -1.922 local terms energy: -127.716446 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -408.216661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.216661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.642437 (E_RNA) where: Base-Base interactions energy: -276.549 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.928 local terms energy: -131.165327 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -22.483 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -349.517785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.616533 (E_RNA) where: Base-Base interactions energy: -220.889 where: short stacking energy: -104.214 Base-Backbone interact. energy: -2.338 local terms energy: -130.389361 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -326.650937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589330 (E_RNA) where: Base-Base interactions energy: -210.646 where: short stacking energy: -88.954 Base-Backbone interact. energy: -1.104 local terms energy: -125.839777 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -324.947017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.947017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.707363 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.832 local terms energy: -126.381341 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 3.760 (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: 180 Temperature: 1.250000 Total energy: -335.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.474137 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.193 local terms energy: -106.026942 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 1.468 (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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -310.631038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.631038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.784544 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -103.363 Base-Backbone interact. energy: 2.810 local terms energy: -112.431424 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.038 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -306.985857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.985857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777161 (E_RNA) where: Base-Base interactions energy: -212.857 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.322 local terms energy: -103.597935 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 9.791 (S_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: 181 Temperature: 0.900000 Total energy: -442.897362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.897362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.031458 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -125.630 Base-Backbone interact. energy: -1.020 local terms energy: -149.824076 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.638174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062778 (E_RNA) where: Base-Base interactions energy: -325.304 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.304 local terms energy: -145.455010 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -396.377138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.766978 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -118.461 Base-Backbone interact. energy: -1.167 local terms energy: -144.781520 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 7.390 (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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -420.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.999000 (E_RNA) where: Base-Base interactions energy: -289.151 where: short stacking energy: -115.356 Base-Backbone interact. energy: 0.572 local terms energy: -133.419461 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -363.049674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403426 (E_RNA) where: Base-Base interactions energy: -228.667 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.911 local terms energy: -133.825473 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -350.194050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479257 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -103.504 Base-Backbone interact. energy: -1.591 local terms energy: -117.804427 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 4.285 (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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -314.150711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998816 (E_RNA) where: Base-Base interactions energy: -204.090 where: short stacking energy: -91.785 Base-Backbone interact. energy: -1.152 local terms energy: -115.757553 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -27.451 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -338.075780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.075780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.889732 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -82.753 Base-Backbone interact. energy: -1.083 local terms energy: -124.910622 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -300.792515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.792515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.964583 (E_RNA) where: Base-Base interactions energy: -208.151 where: short stacking energy: -80.302 Base-Backbone interact. energy: -1.617 local terms energy: -96.196771 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -316.787069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.068800 (E_RNA) where: Base-Base interactions energy: -203.286 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.749 local terms energy: -117.033365 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -472.053041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.053041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608985 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -130.103 Base-Backbone interact. energy: -1.628 local terms energy: -137.082478 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -428.116370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.116370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281654 (E_RNA) where: Base-Base interactions energy: -288.491 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.034 local terms energy: -139.756801 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -423.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.937644 (E_RNA) where: Base-Base interactions energy: -294.536 where: short stacking energy: -122.385 Base-Backbone interact. energy: 0.112 local terms energy: -129.514282 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -27.021 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -390.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.679900 (E_RNA) where: Base-Base interactions energy: -270.471 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.717 local terms energy: -125.492542 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -360.091532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197240 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -119.474 Base-Backbone interact. energy: 0.085 local terms energy: -135.962618 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -358.540963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.537607 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -91.795 Base-Backbone interact. energy: 0.320 local terms energy: -135.293839 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -340.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.527006 (E_RNA) where: Base-Base interactions energy: -222.071 where: short stacking energy: -93.096 Base-Backbone interact. energy: -1.222 local terms energy: -118.233855 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -19.188 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -311.181607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.181607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.473996 (E_RNA) where: Base-Base interactions energy: -204.671 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.789 local terms energy: -112.013871 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -305.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329767 (E_RNA) where: Base-Base interactions energy: -209.035 where: short stacking energy: -84.946 Base-Backbone interact. energy: 1.545 local terms energy: -103.839766 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -19.831 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -289.734528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.734528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824231 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -84.279 Base-Backbone interact. energy: -1.987 local terms energy: -97.834444 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -460.158492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.158492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943263 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -126.333 Base-Backbone interact. energy: -1.661 local terms energy: -140.010833 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -430.175535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.175535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.452388 (E_RNA) where: Base-Base interactions energy: -305.178 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.531 local terms energy: -125.743113 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -424.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.438754 (E_RNA) where: Base-Base interactions energy: -287.050 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.321 local terms energy: -137.068121 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -30.579 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -389.778572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.778572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.596216 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.385 local terms energy: -134.318405 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. 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: -373.014112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.014112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.369253 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -119.958 Base-Backbone interact. energy: -2.189 local terms energy: -124.470237 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -360.953894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.953894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790111 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -105.286 Base-Backbone interact. energy: 1.168 local terms energy: -146.558485 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -25.864 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -329.727097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133794 (E_RNA) where: Base-Base interactions energy: -211.439 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.660 local terms energy: -122.034368 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -309.357922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.465718 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -89.735 Base-Backbone interact. energy: 0.754 local terms energy: -109.613604 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -19.368 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -308.317092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.317092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624023 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -95.158 Base-Backbone interact. energy: 0.529 local terms energy: -102.998785 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 7.307 (S_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: 183 Temperature: 1.350000 Total energy: -288.493935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.493935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032926 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -89.211 Base-Backbone interact. energy: 0.141 local terms energy: -95.463896 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -456.350249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940295 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -124.222 Base-Backbone interact. energy: -3.313 local terms energy: -139.165797 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -444.430334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.430334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.794962 (E_RNA) where: Base-Base interactions energy: -309.019 where: short stacking energy: -135.380 Base-Backbone interact. energy: 0.368 local terms energy: -136.144114 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -437.301996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.827175 (E_RNA) where: Base-Base interactions energy: -305.314 where: short stacking energy: -125.892 Base-Backbone interact. energy: 1.196 local terms energy: -133.709251 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.081 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -390.864746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.864746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.519803 (E_RNA) where: Base-Base interactions energy: -266.320 where: short stacking energy: -105.105 Base-Backbone interact. energy: 1.727 local terms energy: -131.926399 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -381.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.374305 (E_RNA) where: Base-Base interactions energy: -253.905 where: short stacking energy: -111.098 Base-Backbone interact. energy: -1.612 local terms energy: -129.856484 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -350.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358162 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.844 local terms energy: -117.684121 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -25.182 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -324.812293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.070216 (E_RNA) where: Base-Base interactions energy: -209.279 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.395 local terms energy: -116.395931 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -297.298917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.298917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.578580 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -78.140 Base-Backbone interact. energy: 0.341 local terms energy: -110.642654 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -319.143951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.143951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.977666 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -87.087 Base-Backbone interact. energy: 2.436 local terms energy: -108.430628 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -284.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882587 (E_RNA) where: Base-Base interactions energy: -190.973 where: short stacking energy: -70.305 Base-Backbone interact. energy: -0.291 local terms energy: -98.618942 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -4.750 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -472.974630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971768 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -130.955 Base-Backbone interact. energy: -3.108 local terms energy: -131.121649 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 5.997 (S_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: 185 Temperature: 0.950000 Total energy: -439.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.763452 (E_RNA) where: Base-Base interactions energy: -293.523 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.795 local terms energy: -145.445411 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -449.224258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.224258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418248 (E_RNA) where: Base-Base interactions energy: -319.562 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.849 local terms energy: -129.007220 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -27.269 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -416.549904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.549904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.459765 (E_RNA) where: Base-Base interactions energy: -294.189 where: short stacking energy: -113.893 Base-Backbone interact. energy: -3.455 local terms energy: -126.815452 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -354.579571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.579571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316552 (E_RNA) where: Base-Base interactions energy: -235.682 where: short stacking energy: -93.259 Base-Backbone interact. energy: -1.705 local terms energy: -119.929581 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 2.737 (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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -348.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.211257 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -105.953 Base-Backbone interact. energy: 1.911 local terms energy: -104.606727 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -332.813714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.813714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.366233 (E_RNA) where: Base-Base interactions energy: -229.784 where: short stacking energy: -74.906 Base-Backbone interact. energy: 0.559 local terms energy: -104.141443 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -338.921313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.921313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.903683 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -97.637 Base-Backbone interact. energy: 1.621 local terms energy: -125.600962 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -297.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856925 (E_RNA) where: Base-Base interactions energy: -180.219 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.855 local terms energy: -120.782369 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -286.229169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.229169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.667941 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -85.104 Base-Backbone interact. energy: -1.075 local terms energy: -93.188922 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -497.084788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365877 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.070 local terms energy: -146.851675 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -444.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.034909 (E_RNA) where: Base-Base interactions energy: -302.962 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.662 local terms energy: -141.409988 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -32.935 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -425.197512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.197512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.807386 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -121.568 Base-Backbone interact. energy: -1.940 local terms energy: -129.795644 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -32.201 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -429.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.782978 (E_RNA) where: Base-Base interactions energy: -284.746 where: short stacking energy: -114.708 Base-Backbone interact. energy: -1.219 local terms energy: -144.818720 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -380.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743860 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -106.233 Base-Backbone interact. energy: -1.057 local terms energy: -121.745926 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -349.887741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385406 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -102.168 Base-Backbone interact. energy: 0.677 local terms energy: -130.087433 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 7.498 (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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -312.680225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.680225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.176315 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.223 local terms energy: -118.527687 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -23.896 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -324.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.694704 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -94.472 Base-Backbone interact. energy: 0.659 local terms energy: -95.823503 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -329.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.250549 (E_RNA) where: Base-Base interactions energy: -211.633 where: short stacking energy: -96.747 Base-Backbone interact. energy: 0.074 local terms energy: -122.691893 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -292.557795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.557795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.446700 (E_RNA) where: Base-Base interactions energy: -190.684 where: short stacking energy: -88.089 Base-Backbone interact. energy: -1.119 local terms energy: -106.643483 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -484.383767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.383767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871567 (E_RNA) where: Base-Base interactions energy: -339.826 where: short stacking energy: -129.650 Base-Backbone interact. energy: -1.462 local terms energy: -149.583355 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -422.048827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.048827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.438962 (E_RNA) where: Base-Base interactions energy: -291.625 where: short stacking energy: -117.771 Base-Backbone interact. energy: -1.251 local terms energy: -135.562893 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -428.327016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940035 (E_RNA) where: Base-Base interactions energy: -280.123 where: short stacking energy: -111.447 Base-Backbone interact. energy: 1.714 local terms energy: -150.530862 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -422.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049254 (E_RNA) where: Base-Base interactions energy: -292.434 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.420 local terms energy: -130.195014 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -364.317397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.317397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884745 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -104.135 Base-Backbone interact. energy: 2.652 local terms energy: -131.085179 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -30.481 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -345.526699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.526699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.065179 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -101.812 Base-Backbone interact. energy: 0.828 local terms energy: -120.170851 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -332.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283192 (E_RNA) where: Base-Base interactions energy: -230.108 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.024 local terms energy: -106.151006 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -21.355 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -330.140601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.140601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745539 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -94.312 Base-Backbone interact. energy: 1.238 local terms energy: -103.588738 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -315.264295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.264295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538101 (E_RNA) where: Base-Base interactions energy: -214.771 where: short stacking energy: -98.029 Base-Backbone interact. energy: 3.052 local terms energy: -103.819539 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -306.250489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.250489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.825932 (E_RNA) where: Base-Base interactions energy: -204.600 where: short stacking energy: -77.985 Base-Backbone interact. energy: -1.078 local terms energy: -104.147180 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -466.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.415972 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -126.822 Base-Backbone interact. energy: -1.464 local terms energy: -137.184992 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -28.097 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -429.066666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.066666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.082871 (E_RNA) where: Base-Base interactions energy: -282.338 where: short stacking energy: -114.396 Base-Backbone interact. energy: -3.016 local terms energy: -147.729519 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -425.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480713 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -121.874 Base-Backbone interact. energy: 0.616 local terms energy: -124.365303 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -36.852 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -410.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.389317 (E_RNA) where: Base-Base interactions energy: -275.054 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.527 local terms energy: -135.808488 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -24.961 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -366.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.353107 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -106.134 Base-Backbone interact. energy: 0.880 local terms energy: -123.762419 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -337.033253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.134628 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.131 local terms energy: -124.355140 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -347.512249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.512249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.835763 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -84.757 Base-Backbone interact. energy: 1.611 local terms energy: -119.726362 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 7.324 (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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -322.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417546 (E_RNA) where: Base-Base interactions energy: -206.675 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.816 local terms energy: -122.927438 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 7.870 (S_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: -306.928370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.837700 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -91.911 Base-Backbone interact. energy: 0.003 local terms energy: -94.497237 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 3.909 (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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -283.871305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.794635 (E_RNA) where: Base-Base interactions energy: -191.367 where: short stacking energy: -73.121 Base-Backbone interact. energy: -1.744 local terms energy: -97.683177 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -15.049 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -452.171520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.171520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.457158 (E_RNA) where: Base-Base interactions energy: -327.717 where: short stacking energy: -117.050 Base-Backbone interact. energy: -2.965 local terms energy: -126.774607 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -455.141217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408977 (E_RNA) where: Base-Base interactions energy: -333.222 where: short stacking energy: -126.264 Base-Backbone interact. energy: 6.872 local terms energy: -133.058498 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -34.603 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -426.791998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.513648 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -113.793 Base-Backbone interact. energy: -1.727 local terms energy: -134.363685 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.957 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -419.986238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.986238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.571503 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -114.265 Base-Backbone interact. energy: 0.291 local terms energy: -137.383958 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -375.027467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.055778 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -96.533 Base-Backbone interact. energy: 1.028 local terms energy: -122.370970 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -18.960 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -387.265965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.265965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.978084 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -100.180 Base-Backbone interact. energy: -2.744 local terms energy: -131.911533 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -334.112310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.660554 (E_RNA) where: Base-Base interactions energy: -231.423 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.700 local terms energy: -102.537315 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -307.034401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.034401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008300 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -80.761 Base-Backbone interact. energy: -1.212 local terms energy: -113.454957 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -309.153495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.153495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.671535 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -95.211 Base-Backbone interact. energy: -2.107 local terms energy: -108.404762 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -288.285717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.285717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.803238 (E_RNA) where: Base-Base interactions energy: -196.253 where: short stacking energy: -75.751 Base-Backbone interact. energy: -0.668 local terms energy: -94.882507 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -455.805834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.805834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.865073 (E_RNA) where: Base-Base interactions energy: -330.751 where: short stacking energy: -131.431 Base-Backbone interact. energy: -1.742 local terms energy: -130.372656 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -29.913 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -436.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.277191 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.725 local terms energy: -141.810189 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -442.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.603366 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.453 local terms energy: -137.813469 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -34.629 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -418.203247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.509409 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -124.877 Base-Backbone interact. energy: -2.058 local terms energy: -135.391100 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 4.306 (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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -394.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.937378 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -107.797 Base-Backbone interact. energy: 2.212 local terms energy: -128.532737 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 5.116 (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: 190 Temperature: 1.150000 Total energy: -358.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.779332 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -107.624 Base-Backbone interact. energy: -2.283 local terms energy: -124.824033 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -334.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755823 (E_RNA) where: Base-Base interactions energy: -224.770 where: short stacking energy: -94.526 Base-Backbone interact. energy: 0.347 local terms energy: -111.333199 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -318.955195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.955195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.054686 (E_RNA) where: Base-Base interactions energy: -217.339 where: short stacking energy: -88.143 Base-Backbone interact. energy: -2.040 local terms energy: -104.675698 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -15.909 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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -304.594558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.594558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.885765 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.758 local terms energy: -113.731304 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -298.920388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.920388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.134313 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.266 local terms energy: -106.298420 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -459.306034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127459 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.638 local terms energy: -136.631465 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -449.041641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.041641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.686633 (E_RNA) where: Base-Base interactions energy: -307.258 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.006 local terms energy: -143.422609 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 1.645 (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: 191 Temperature: 1.000000 Total energy: -420.748025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.827417 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -107.760 Base-Backbone interact. energy: -0.901 local terms energy: -142.120661 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -416.717162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.717162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.892361 (E_RNA) where: Base-Base interactions energy: -300.294 where: short stacking energy: -123.751 Base-Backbone interact. energy: 0.828 local terms energy: -122.426746 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -375.487824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.487824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077824 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -107.246 Base-Backbone interact. energy: -1.786 local terms energy: -104.611083 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -356.235440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978247 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.977 local terms energy: -129.954395 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -343.506087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.506087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885813 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -86.128 Base-Backbone interact. energy: 3.255 local terms energy: -122.037708 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 2.380 (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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -334.787346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.362443 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.924 local terms energy: -109.870186 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -308.799513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.799513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.223157 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.678 local terms energy: -110.604999 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 7.424 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -303.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.371925 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -82.937 Base-Backbone interact. energy: 0.069 local terms energy: -100.197059 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -16.417 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -449.263462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.263462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.379883 (E_RNA) where: Base-Base interactions energy: -306.960 where: short stacking energy: -121.865 Base-Backbone interact. energy: 4.893 local terms energy: -149.312669 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.070 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -456.170253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439024 (E_RNA) where: Base-Base interactions energy: -314.119 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.978 local terms energy: -148.341606 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 7.269 (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: 192 Temperature: 1.000000 Total energy: -429.231584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.231584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.204953 (E_RNA) where: Base-Base interactions energy: -301.567 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.146 local terms energy: -129.491429 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -30.692 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -411.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.427335 (E_RNA) where: Base-Base interactions energy: -284.963 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.275 local terms energy: -131.189428 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -405.711193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.711193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.987835 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -118.827 Base-Backbone interact. energy: -2.134 local terms energy: -104.813233 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -360.823647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663061 (E_RNA) where: Base-Base interactions energy: -240.578 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.702 local terms energy: -120.383054 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -25.227 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -327.055936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.055936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.866500 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.493 local terms energy: -114.694405 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -336.813686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.264327 (E_RNA) where: Base-Base interactions energy: -223.015 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.687 local terms energy: -115.562181 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -23.365 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -303.488557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.488557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.242407 (E_RNA) where: Base-Base interactions energy: -200.502 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.295 local terms energy: -105.445500 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -5.677 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -304.882922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.882922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430813 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -79.777 Base-Backbone interact. energy: -1.122 local terms energy: -108.343266 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -451.453249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.453249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263978 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -132.199 Base-Backbone interact. energy: 0.099 local terms energy: -149.120561 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 1.811 (S_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: 193 Temperature: 0.950000 Total energy: -460.859654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.859654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.930561 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.470 local terms energy: -140.902880 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 8.071 (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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -437.306756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.306756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775926 (E_RNA) where: Base-Base interactions energy: -303.304 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.320 local terms energy: -136.152034 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -412.635991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.900491 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -114.645 Base-Backbone interact. energy: -1.909 local terms energy: -141.472540 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.429 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -399.872240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.872240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.705472 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -107.929 Base-Backbone interact. energy: -1.427 local terms energy: -139.769676 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -349.396805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.396805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521489 (E_RNA) where: Base-Base interactions energy: -243.833 where: short stacking energy: -100.668 Base-Backbone interact. energy: -1.323 local terms energy: -110.365658 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -342.818825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.818825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.003461 (E_RNA) where: Base-Base interactions energy: -218.691 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.311 local terms energy: -127.000690 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -304.390915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.390915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.842725 (E_RNA) where: Base-Base interactions energy: -203.052 where: short stacking energy: -91.019 Base-Backbone interact. energy: -1.448 local terms energy: -107.342468 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 7.452 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -298.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851901 (E_RNA) where: Base-Base interactions energy: -193.725 where: short stacking energy: -83.150 Base-Backbone interact. energy: -1.176 local terms energy: -107.950317 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -21.775 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -291.873336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.873336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.620161 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -86.983 Base-Backbone interact. energy: -0.191 local terms energy: -101.563227 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -16.001 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -456.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.201445 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -128.044 Base-Backbone interact. energy: -1.474 local terms energy: -140.720630 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -450.669530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.669530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888549 (E_RNA) where: Base-Base interactions energy: -308.154 where: short stacking energy: -133.467 Base-Backbone interact. energy: 1.150 local terms energy: -145.885075 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -446.596759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193740 (E_RNA) where: Base-Base interactions energy: -303.504 where: short stacking energy: -118.963 Base-Backbone interact. energy: 0.968 local terms energy: -146.657779 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -31.522 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -420.817628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.817628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800444 (E_RNA) where: Base-Base interactions energy: -283.490 where: short stacking energy: -111.792 Base-Backbone interact. energy: -2.393 local terms energy: -139.917992 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -373.074568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.074568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.093110 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -98.277 Base-Backbone interact. energy: -1.692 local terms energy: -126.607280 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.321 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -389.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.123682 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -118.580 Base-Backbone interact. energy: 1.029 local terms energy: -119.603096 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -354.086921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.086921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537384 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.574 local terms energy: -122.364988 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -20.766 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -329.465481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.778977 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -77.204 Base-Backbone interact. energy: -1.632 local terms energy: -108.921442 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 4.313 (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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -310.497288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.497288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.545929 (E_RNA) where: Base-Base interactions energy: -194.503 where: short stacking energy: -74.444 Base-Backbone interact. energy: -1.351 local terms energy: -116.691229 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -21.411 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -297.221514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.221514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.384599 (E_RNA) where: Base-Base interactions energy: -201.987 where: short stacking energy: -88.062 Base-Backbone interact. energy: -1.063 local terms energy: -100.334756 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -19.715 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -447.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.368133 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -127.380 Base-Backbone interact. energy: -1.896 local terms energy: -138.470415 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -460.876654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.876654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866928 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.467 local terms energy: -138.839897 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.528 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -443.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201709 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -126.990 Base-Backbone interact. energy: 1.118 local terms energy: -154.138619 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -34.835 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -431.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.578731 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -107.968 Base-Backbone interact. energy: 0.419 local terms energy: -127.633316 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -367.189562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956748 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -101.147 Base-Backbone interact. energy: -1.603 local terms energy: -128.790037 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.959 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -336.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914728 (E_RNA) where: Base-Base interactions energy: -208.175 where: short stacking energy: -80.187 Base-Backbone interact. energy: -2.058 local terms energy: -127.681565 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -335.673055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.803932 (E_RNA) where: Base-Base interactions energy: -225.160 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.246 local terms energy: -114.397794 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -322.971499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.971499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.778514 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.811 local terms energy: -121.817482 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -299.389191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.389191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.139813 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -87.056 Base-Backbone interact. energy: -0.472 local terms energy: -120.801855 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -313.070486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.129337 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -95.149 Base-Backbone interact. energy: -1.243 local terms energy: -121.374951 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -21.657 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -483.437819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.437819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.221693 (E_RNA) where: Base-Base interactions energy: -343.189 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.387 local terms energy: -143.419901 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.639 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: 196 Temperature: 0.950000 Total energy: -448.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.452973 (E_RNA) where: Base-Base interactions energy: -314.320 where: short stacking energy: -123.826 Base-Backbone interact. energy: -1.935 local terms energy: -135.198103 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -30.169 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -433.869512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.869512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.532156 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -131.406 Base-Backbone interact. energy: -1.173 local terms energy: -137.645306 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 3.663 (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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -426.647282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.932039 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -111.087 Base-Backbone interact. energy: 3.039 local terms energy: -138.881352 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 2.285 (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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -350.995645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.995645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.551049 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.664 local terms energy: -117.804286 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -362.492270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.492270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381980 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -105.894 Base-Backbone interact. energy: -1.177 local terms energy: -117.424434 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -27.916 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -312.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982969 (E_RNA) where: Base-Base interactions energy: -210.061 where: short stacking energy: -98.767 Base-Backbone interact. energy: -0.042 local terms energy: -106.879793 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -329.615595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.615595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.385102 (E_RNA) where: Base-Base interactions energy: -228.125 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.677 local terms energy: -102.583890 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -300.174301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.174301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029823 (E_RNA) where: Base-Base interactions energy: -202.367 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.328 local terms energy: -100.334861 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -299.153222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.967074 (E_RNA) where: Base-Base interactions energy: -193.228 where: short stacking energy: -81.847 Base-Backbone interact. energy: -1.069 local terms energy: -105.669187 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -469.322598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.322598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727393 (E_RNA) where: Base-Base interactions energy: -330.381 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.804 local terms energy: -140.542151 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.095 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -438.992077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.529537 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -118.217 Base-Backbone interact. energy: 0.186 local terms energy: -144.685864 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -441.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.595045 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -108.666 Base-Backbone interact. energy: -1.727 local terms energy: -119.370374 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -23.781 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -417.522783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.522783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312432 (E_RNA) where: Base-Base interactions energy: -287.645 where: short stacking energy: -112.142 Base-Backbone interact. energy: 0.673 local terms energy: -132.340085 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -371.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424815 (E_RNA) where: Base-Base interactions energy: -248.975 where: short stacking energy: -108.033 Base-Backbone interact. energy: -3.181 local terms energy: -123.268974 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -349.413974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.621420 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -92.533 Base-Backbone interact. energy: 0.320 local terms energy: -120.071655 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -340.218170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228435 (E_RNA) where: Base-Base interactions energy: -232.863 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.884 local terms energy: -109.481542 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -22.123 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -301.428769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.428769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.469033 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -77.332 Base-Backbone interact. energy: -1.716 local terms energy: -120.360680 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -303.384516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.384516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.323309 (E_RNA) where: Base-Base interactions energy: -194.945 where: short stacking energy: -83.773 Base-Backbone interact. energy: -1.644 local terms energy: -108.733670 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -285.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.969518 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -69.963 Base-Backbone interact. energy: -0.400 local terms energy: -112.722052 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 2.985 (S_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: 198 Temperature: 0.900000 Total energy: -463.375545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114566 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -131.299 Base-Backbone interact. energy: 1.960 local terms energy: -128.609302 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -438.719711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.719711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.777253 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.527 local terms energy: -126.840294 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -440.634726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.373554 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -115.990 Base-Backbone interact. energy: -1.300 local terms energy: -138.288695 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 4.739 (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: 198 Temperature: 1.050000 Total energy: -397.179905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724221 (E_RNA) where: Base-Base interactions energy: -269.422 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.179 local terms energy: -129.122662 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 1.544 (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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -361.236527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.316975 (E_RNA) where: Base-Base interactions energy: -243.184 where: short stacking energy: -108.584 Base-Backbone interact. energy: -1.106 local terms energy: -121.026447 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.959 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -340.251448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.251448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283946 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -83.194 Base-Backbone interact. energy: -1.583 local terms energy: -111.203275 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -302.469194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.675457 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -77.711 Base-Backbone interact. energy: -1.911 local terms energy: -112.177685 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -11.807 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -322.636298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.636298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.400330 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.594 local terms energy: -112.823912 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 4.764 (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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -292.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.928973 (E_RNA) where: Base-Base interactions energy: -197.630 where: short stacking energy: -78.792 Base-Backbone interact. energy: 0.003 local terms energy: -103.301862 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -12.262 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -279.852237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.852237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.691035 (E_RNA) where: Base-Base interactions energy: -193.937 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.629 local terms energy: -87.125695 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -469.099719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108730 (E_RNA) where: Base-Base interactions energy: -333.369 where: short stacking energy: -131.329 Base-Backbone interact. energy: 3.317 local terms energy: -143.056043 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -454.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.645152 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -122.296 Base-Backbone interact. energy: -1.451 local terms energy: -139.315091 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -28.942 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -417.859326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.859326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.129073 (E_RNA) where: Base-Base interactions energy: -289.223 where: short stacking energy: -106.701 Base-Backbone interact. energy: -2.676 local terms energy: -133.229652 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -372.918254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248308 (E_RNA) where: Base-Base interactions energy: -240.612 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.895 local terms energy: -136.741669 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -380.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.108690 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -96.459 Base-Backbone interact. energy: -0.562 local terms energy: -121.302489 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -330.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322175 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -90.745 Base-Backbone interact. energy: 0.509 local terms energy: -106.774799 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -16.048 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -312.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.376781 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -74.120 Base-Backbone interact. energy: -1.977 local terms energy: -112.454096 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 3.537 (S_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: 199 Temperature: 1.250000 Total energy: -319.083040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.393675 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -87.900 Base-Backbone interact. energy: 0.340 local terms energy: -114.947278 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -315.296076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.296076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.328362 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -77.849 Base-Backbone interact. energy: -0.853 local terms energy: -108.140479 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -11.673 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -277.560828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.560828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255098 (E_RNA) where: Base-Base interactions energy: -185.833 where: short stacking energy: -73.885 Base-Backbone interact. energy: 2.285 local terms energy: -95.707185 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -474.371843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279768 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -129.012 Base-Backbone interact. energy: 2.059 local terms energy: -150.164052 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -428.036543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.036543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.869596 (E_RNA) where: Base-Base interactions energy: -288.599 where: short stacking energy: -118.683 Base-Backbone interact. energy: -1.313 local terms energy: -144.957465 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -33.727 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -426.888730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355974 (E_RNA) where: Base-Base interactions energy: -291.383 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.442 local terms energy: -139.530387 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 4.467 (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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -386.470245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.470245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.678511 (E_RNA) where: Base-Base interactions energy: -259.254 where: short stacking energy: -116.171 Base-Backbone interact. energy: 0.391 local terms energy: -130.815512 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -29.043 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -404.292737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.292737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.450830 (E_RNA) where: Base-Base interactions energy: -282.734 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.680 local terms energy: -121.037102 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -333.310286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418575 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.907 local terms energy: -123.560530 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -325.971199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.971199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340197 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.593 local terms energy: -119.400737 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -323.907544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.686087 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -93.538 Base-Backbone interact. energy: 2.088 local terms energy: -114.981764 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -320.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401988 (E_RNA) where: Base-Base interactions energy: -199.597 where: short stacking energy: -79.305 Base-Backbone interact. energy: -0.802 local terms energy: -122.002749 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -18.665 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -293.265158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.769737 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.266 local terms energy: -102.757483 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -470.213556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.213556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.517733 (E_RNA) where: Base-Base interactions energy: -333.183 where: short stacking energy: -117.643 Base-Backbone interact. energy: -1.510 local terms energy: -137.824809 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -34.839 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -449.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.214607 (E_RNA) where: Base-Base interactions energy: -317.136 where: short stacking energy: -122.046 Base-Backbone interact. energy: -1.547 local terms energy: -136.531743 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -29.239 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -417.924301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.924301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.958871 (E_RNA) where: Base-Base interactions energy: -289.181 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.195 local terms energy: -133.582935 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -390.275184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.601457 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.625 local terms energy: -148.231038 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -29.936 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -382.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.812814 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.051 local terms energy: -131.365122 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -355.710373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.710373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.374650 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -99.535 Base-Backbone interact. energy: -2.046 local terms energy: -122.141715 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -324.449727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.449727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.189736 (E_RNA) where: Base-Base interactions energy: -208.488 where: short stacking energy: -90.813 Base-Backbone interact. energy: -1.515 local terms energy: -119.186587 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 4.740 (S_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: 201 Temperature: 1.250000 Total energy: -335.057563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.057563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.279143 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -84.325 Base-Backbone interact. energy: -1.754 local terms energy: -104.519413 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 1.222 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -319.211152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.211152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.042920 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.814 local terms energy: -114.288327 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -286.206064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.206064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.518698 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -69.235 Base-Backbone interact. energy: -1.212 local terms energy: -108.813181 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -474.917603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016775 (E_RNA) where: Base-Base interactions energy: -338.302 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.784 local terms energy: -138.930950 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -38.348 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -463.987704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128747 (E_RNA) where: Base-Base interactions energy: -323.346 where: short stacking energy: -135.635 Base-Backbone interact. energy: -1.445 local terms energy: -146.337635 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.503 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -432.669531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.669531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.876725 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.906 local terms energy: -130.162011 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 6.207 (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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -384.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.284808 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.347 local terms energy: -115.051785 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -374.534445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.534445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759316 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -115.757 Base-Backbone interact. energy: -1.348 local terms energy: -130.177892 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -374.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.061534 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.313 local terms energy: -117.145698 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -347.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.890793 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -92.497 Base-Backbone interact. energy: -0.988 local terms energy: -111.842264 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -23.703 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -324.509293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.509293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.990591 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.846 local terms energy: -128.535089 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 3.481 (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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -282.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.683949 (E_RNA) where: Base-Base interactions energy: -180.852 where: short stacking energy: -77.706 Base-Backbone interact. energy: -1.987 local terms energy: -102.844475 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -11.543 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -312.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.156658 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.666 local terms energy: -115.942015 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -21.407 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -483.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927882 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -130.391 Base-Backbone interact. energy: -1.299 local terms energy: -137.614277 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.174 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: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -448.914886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.914886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.809837 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.896 local terms energy: -148.108659 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -402.516090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.516090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.816019 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -108.277 Base-Backbone interact. energy: -1.062 local terms energy: -131.792614 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -405.977982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.977982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.523200 (E_RNA) where: Base-Base interactions energy: -271.637 where: short stacking energy: -133.570 Base-Backbone interact. energy: -1.813 local terms energy: -139.072659 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -30.826 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -357.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850389 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -105.252 Base-Backbone interact. energy: 0.589 local terms energy: -120.016988 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -351.561763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.357210 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -95.500 Base-Backbone interact. energy: 0.151 local terms energy: -114.242333 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -347.298071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.298071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052287 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -90.542 Base-Backbone interact. energy: 1.285 local terms energy: -123.060702 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -329.905776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.823373 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -83.772 Base-Backbone interact. energy: -1.349 local terms energy: -119.413739 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -303.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.229418 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -77.482 Base-Backbone interact. energy: -1.841 local terms energy: -104.161554 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -304.402908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.402908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802048 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -80.698 Base-Backbone interact. energy: -1.994 local terms energy: -107.744130 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -472.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209012 (E_RNA) where: Base-Base interactions energy: -330.230 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.301 local terms energy: -144.677789 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -437.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.631256 (E_RNA) where: Base-Base interactions energy: -311.026 where: short stacking energy: -124.045 Base-Backbone interact. energy: 0.138 local terms energy: -131.743920 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -34.444 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -420.789965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.789965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.894348 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -106.469 Base-Backbone interact. energy: -3.591 local terms energy: -129.182074 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 2.104 (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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -378.638546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.638546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.688348 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -115.167 Base-Backbone interact. energy: 1.566 local terms energy: -126.877991 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.432 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -379.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.932190 (E_RNA) where: Base-Base interactions energy: -272.466 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.943 local terms energy: -106.523700 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -19.676 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -351.995340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.309969 (E_RNA) where: Base-Base interactions energy: -231.958 where: short stacking energy: -100.864 Base-Backbone interact. energy: -1.288 local terms energy: -125.063854 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -316.029683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691134 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -94.954 Base-Backbone interact. energy: -1.109 local terms energy: -111.919103 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -23.509 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -344.892378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.892378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.313530 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -95.598 Base-Backbone interact. energy: 2.372 local terms energy: -117.964361 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -19.470 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -315.843438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.843438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.462346 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.639 local terms energy: -117.652983 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -292.428524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.428524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.582165 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -83.798 Base-Backbone interact. energy: 3.105 local terms energy: -112.129691 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -17.378 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -476.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.662732 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -133.037 Base-Backbone interact. energy: 1.760 local terms energy: -151.280860 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -420.070312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.070312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.388033 (E_RNA) where: Base-Base interactions energy: -284.022 where: short stacking energy: -111.515 Base-Backbone interact. energy: -2.527 local terms energy: -134.838519 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -21.869 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -412.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.251222 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.872 local terms energy: -127.534988 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -23.293 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -378.142346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.745024 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.485 local terms energy: -130.168912 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -25.296 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -358.406117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.406117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186961 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -97.199 Base-Backbone interact. energy: -1.164 local terms energy: -119.135573 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -349.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.236484 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -87.092 Base-Backbone interact. energy: -2.389 local terms energy: -118.931418 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -325.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.536086 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.726 local terms energy: -118.782916 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -317.902582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.902582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.652606 (E_RNA) where: Base-Base interactions energy: -222.843 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.959 local terms energy: -98.851061 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -12.083 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -311.766610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.766610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.722763 (E_RNA) where: Base-Base interactions energy: -200.245 where: short stacking energy: -90.227 Base-Backbone interact. energy: -1.191 local terms energy: -111.285903 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -301.396521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.336769 (E_RNA) where: Base-Base interactions energy: -200.417 where: short stacking energy: -77.039 Base-Backbone interact. energy: 0.452 local terms energy: -105.371855 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -10.203 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -481.993124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.778028 (E_RNA) where: Base-Base interactions energy: -339.081 where: short stacking energy: -123.185 Base-Backbone interact. energy: -1.673 local terms energy: -143.023568 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -431.351913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.351913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.436407 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -107.179 Base-Backbone interact. energy: -2.222 local terms energy: -137.950310 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -424.131534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541104 (E_RNA) where: Base-Base interactions energy: -285.509 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.891 local terms energy: -145.141911 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -32.805 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -390.274030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014379 (E_RNA) where: Base-Base interactions energy: -269.959 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.798 local terms energy: -125.257497 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -30.682 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -350.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.544112 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -92.068 Base-Backbone interact. energy: -1.736 local terms energy: -112.644638 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -12.498 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -341.267380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.267380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.541808 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -98.592 Base-Backbone interact. energy: 0.181 local terms energy: -121.804173 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -340.243869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.243869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.858283 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -98.935 Base-Backbone interact. energy: -1.896 local terms energy: -110.189700 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -327.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631409 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -81.489 Base-Backbone interact. energy: -0.661 local terms energy: -116.462641 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -22.003 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -308.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.208952 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -85.903 Base-Backbone interact. energy: -1.604 local terms energy: -108.482923 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -16.203 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -300.066175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.066175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.539612 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.285 local terms energy: -99.085047 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -475.150908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335951 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.302 local terms energy: -136.866730 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 2.185 (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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -430.522180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.826844 (E_RNA) where: Base-Base interactions energy: -299.446 where: short stacking energy: -129.302 Base-Backbone interact. energy: -1.148 local terms energy: -138.232154 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -27.631 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -435.038216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.038216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380634 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -127.335 Base-Backbone interact. energy: -1.291 local terms energy: -130.464576 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.342 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -368.715659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698030 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -114.034 Base-Backbone interact. energy: -1.548 local terms energy: -131.277902 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -386.914132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.575164 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.150 local terms energy: -125.600478 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 4.661 (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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -342.389885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.389885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.154240 (E_RNA) where: Base-Base interactions energy: -234.824 where: short stacking energy: -113.787 Base-Backbone interact. energy: -1.027 local terms energy: -115.303352 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -345.546391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555364 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.021 local terms energy: -115.898521 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -316.125802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616967 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -87.035 Base-Backbone interact. energy: -1.159 local terms energy: -108.054024 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 1.491 (S_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: 207 Temperature: 1.300000 Total energy: -311.931792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.931792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.815845 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.759 local terms energy: -101.772711 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -15.101 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -300.010750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.010750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.027130 (E_RNA) where: Base-Base interactions energy: -186.679 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.425 local terms energy: -116.923590 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -457.643326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.643326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.705532 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.509 local terms energy: -141.792178 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 3.062 (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: 208 Temperature: 0.950000 Total energy: -436.675899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.675899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385617 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.269 local terms energy: -148.487374 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 7.710 (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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -387.075159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.710635 (E_RNA) where: Base-Base interactions energy: -253.699 where: short stacking energy: -116.045 Base-Backbone interact. energy: -1.192 local terms energy: -136.819914 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -418.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.163163 (E_RNA) where: Base-Base interactions energy: -287.754 where: short stacking energy: -97.627 Base-Backbone interact. energy: -1.479 local terms energy: -131.930869 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -24.490 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -384.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.552421 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -114.507 Base-Backbone interact. energy: 1.785 local terms energy: -132.221691 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -26.545 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -345.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.161262 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -102.458 Base-Backbone interact. energy: 1.530 local terms energy: -117.815871 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -25.647 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -358.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.668282 (E_RNA) where: Base-Base interactions energy: -245.592 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.651 local terms energy: -114.425600 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -22.401 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -338.118488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.118488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628155 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.057 local terms energy: -100.761026 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -318.973170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.973170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.550528 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.163 local terms energy: -103.963261 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -23.961 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -295.878715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.878715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.030697 (E_RNA) where: Base-Base interactions energy: -202.174 where: short stacking energy: -83.398 Base-Backbone interact. energy: 1.388 local terms energy: -103.244530 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 8.152 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -460.848042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.848042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274889 (E_RNA) where: Base-Base interactions energy: -326.201 where: short stacking energy: -127.343 Base-Backbone interact. energy: -1.760 local terms energy: -135.313518 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -438.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445919 (E_RNA) where: Base-Base interactions energy: -285.530 where: short stacking energy: -118.687 Base-Backbone interact. energy: 0.669 local terms energy: -159.584942 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -383.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196305 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -118.288 Base-Backbone interact. energy: -2.156 local terms energy: -140.217951 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -418.119166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.119166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.789184 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -107.795 Base-Backbone interact. energy: 0.455 local terms energy: -133.074012 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -367.397774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.397774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.993556 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -114.105 Base-Backbone interact. energy: 2.430 local terms energy: -126.352346 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.683 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -361.578587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.350962 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -104.988 Base-Backbone interact. energy: 2.419 local terms energy: -117.252135 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -18.271 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -369.695066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.695066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191447 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -114.696 Base-Backbone interact. energy: -1.902 local terms energy: -119.073644 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -25.187 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -330.691739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.534503 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -84.026 Base-Backbone interact. energy: 0.402 local terms energy: -109.366715 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -320.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.028956 (E_RNA) where: Base-Base interactions energy: -216.936 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.653 local terms energy: -113.439862 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -298.905664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.905664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988637 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.713 local terms energy: -100.362206 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -10.476 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: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -473.369389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.369389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566319 (E_RNA) where: Base-Base interactions energy: -334.657 where: short stacking energy: -121.595 Base-Backbone interact. energy: -1.430 local terms energy: -139.479555 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -33.844 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -447.230464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261328 (E_RNA) where: Base-Base interactions energy: -301.155 where: short stacking energy: -122.177 Base-Backbone interact. energy: 0.542 local terms energy: -153.648627 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -36.545 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -434.029336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.029336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.901315 (E_RNA) where: Base-Base interactions energy: -303.310 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.750 local terms energy: -138.841464 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -381.253299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178681 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.350 local terms energy: -133.498701 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -24.984 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -344.861404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982520 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -80.483 Base-Backbone interact. energy: -3.410 local terms energy: -114.470444 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 2.121 (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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -366.513812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.044060 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -112.042 Base-Backbone interact. energy: 0.306 local terms energy: -133.654357 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -324.529114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.529114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.784619 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -86.719 Base-Backbone interact. energy: -1.441 local terms energy: -123.902585 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 6.256 (S_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: 210 Temperature: 1.250000 Total energy: -331.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.389546 (E_RNA) where: Base-Base interactions energy: -229.005 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.617 local terms energy: -105.768322 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -294.849013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.280212 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.682 local terms energy: -85.388795 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -311.464831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.021386 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.410 local terms energy: -124.875199 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -468.599439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841919 (E_RNA) where: Base-Base interactions energy: -322.169 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.761 local terms energy: -147.912703 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.242 (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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -438.837979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.837979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.717898 (E_RNA) where: Base-Base interactions energy: -305.007 where: short stacking energy: -129.232 Base-Backbone interact. energy: -1.614 local terms energy: -138.096891 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -426.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.487914 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -107.381 Base-Backbone interact. energy: -1.723 local terms energy: -130.683193 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -374.160683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716186 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -100.603 Base-Backbone interact. energy: 0.372 local terms energy: -128.426847 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -23.107 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -358.767365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.388500 (E_RNA) where: Base-Base interactions energy: -242.190 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.175 local terms energy: -121.022930 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -338.530862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.530862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544534 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -92.177 Base-Backbone interact. energy: -2.255 local terms energy: -103.688578 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -355.923167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.915871 (E_RNA) where: Base-Base interactions energy: -234.765 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.331 local terms energy: -126.819681 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -325.780122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.780122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.583854 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.469 local terms energy: -112.011704 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -16.460 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -286.155355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.155355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980218 (E_RNA) where: Base-Base interactions energy: -188.393 where: short stacking energy: -79.356 Base-Backbone interact. energy: -1.599 local terms energy: -96.987738 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -293.929656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.929656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.122599 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -80.833 Base-Backbone interact. energy: -1.549 local terms energy: -94.581688 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -20.840 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -459.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.245361 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -132.299 Base-Backbone interact. energy: -2.294 local terms energy: -147.120046 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -467.429188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295625 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -123.261 Base-Backbone interact. energy: -1.474 local terms energy: -138.274289 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -31.278 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -427.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096286 (E_RNA) where: Base-Base interactions energy: -288.056 where: short stacking energy: -120.452 Base-Backbone interact. energy: 0.893 local terms energy: -146.933858 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -381.130344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.130344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758819 (E_RNA) where: Base-Base interactions energy: -266.065 where: short stacking energy: -109.846 Base-Backbone interact. energy: -1.584 local terms energy: -117.109142 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -23.470 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -370.958167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.958167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552681 (E_RNA) where: Base-Base interactions energy: -244.168 where: short stacking energy: -99.242 Base-Backbone interact. energy: -2.390 local terms energy: -130.994797 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 6.595 (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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -364.489901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158759 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -98.412 Base-Backbone interact. energy: -1.036 local terms energy: -123.958232 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -23.765 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -345.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375672 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -100.514 Base-Backbone interact. energy: 1.816 local terms energy: -108.611208 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -323.457680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.346644 (E_RNA) where: Base-Base interactions energy: -210.258 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.559 local terms energy: -120.529625 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 7.889 (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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -310.121257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.121257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.391269 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.672 local terms energy: -102.150507 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 1.270 (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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -293.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093525 (E_RNA) where: Base-Base interactions energy: -189.356 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.741 local terms energy: -107.996667 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -462.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164451 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -125.923 Base-Backbone interact. energy: -1.818 local terms energy: -146.284533 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 6.900 (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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -460.988392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.988392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.224390 (E_RNA) where: Base-Base interactions energy: -328.524 where: short stacking energy: -115.920 Base-Backbone interact. energy: 1.564 local terms energy: -136.263976 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -31.738 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -440.580113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.580113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.483339 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -130.244 Base-Backbone interact. energy: -1.725 local terms energy: -137.707509 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -390.503512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.503512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086679 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -105.704 Base-Backbone interact. energy: -1.364 local terms energy: -119.109889 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -22.912 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -358.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001666 (E_RNA) where: Base-Base interactions energy: -224.215 where: short stacking energy: -95.635 Base-Backbone interact. energy: 1.429 local terms energy: -138.215941 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -355.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.902789 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.825 local terms energy: -122.657002 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -350.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.196859 (E_RNA) where: Base-Base interactions energy: -230.851 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.808 local terms energy: -125.538305 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -337.066933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.632179 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -93.173 Base-Backbone interact. energy: 3.677 local terms energy: -100.150357 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.161 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -320.548182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.252809 (E_RNA) where: Base-Base interactions energy: -225.696 where: short stacking energy: -97.985 Base-Backbone interact. energy: 1.746 local terms energy: -102.302219 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -295.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.112971 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.462 local terms energy: -100.327237 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -20.189 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -461.623434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693983 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -128.527 Base-Backbone interact. energy: -1.704 local terms energy: -140.906083 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -472.866921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.866921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780437 (E_RNA) where: Base-Base interactions energy: -333.454 where: short stacking energy: -130.813 Base-Backbone interact. energy: 0.117 local terms energy: -142.443113 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -431.142507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.142507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.051872 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -129.200 Base-Backbone interact. energy: -1.059 local terms energy: -137.816234 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -385.334663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.538092 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -95.479 Base-Backbone interact. energy: 0.049 local terms energy: -131.051595 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -25.265 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -358.402648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.402648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737734 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -84.490 Base-Backbone interact. energy: 0.675 local terms energy: -122.430380 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -309.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977868 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -86.259 Base-Backbone interact. energy: -0.664 local terms energy: -103.966056 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 4.578 (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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -328.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.483860 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.683 local terms energy: -106.060287 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -16.568 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -329.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.780099 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -91.851 Base-Backbone interact. energy: -1.274 local terms energy: -115.699902 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -296.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.540914 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -82.354 Base-Backbone interact. energy: 1.632 local terms energy: -101.860489 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -299.658311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.658311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.537236 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -93.201 Base-Backbone interact. energy: -1.547 local terms energy: -100.564927 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -466.318735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238633 (E_RNA) where: Base-Base interactions energy: -322.100 where: short stacking energy: -129.570 Base-Backbone interact. energy: -2.885 local terms energy: -147.253359 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -37.826 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -465.374203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.374203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.496610 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -116.744 Base-Backbone interact. energy: -2.045 local terms energy: -138.648917 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -439.460413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.817311 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -120.815 Base-Backbone interact. energy: 0.544 local terms energy: -141.074037 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -393.190095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.502942 (E_RNA) where: Base-Base interactions energy: -261.453 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.254 local terms energy: -132.795669 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 1.313 (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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -372.465961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.769979 (E_RNA) where: Base-Base interactions energy: -250.227 where: short stacking energy: -96.076 Base-Backbone interact. energy: -1.049 local terms energy: -121.494083 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -339.097041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.130244 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -99.738 Base-Backbone interact. energy: -1.067 local terms energy: -129.334819 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -325.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466267 (E_RNA) where: Base-Base interactions energy: -216.050 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.087 local terms energy: -113.329690 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -311.539907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.539907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.708129 (E_RNA) where: Base-Base interactions energy: -216.071 where: short stacking energy: -102.414 Base-Backbone interact. energy: 1.446 local terms energy: -106.083684 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -303.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757789 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -78.357 Base-Backbone interact. energy: -1.497 local terms energy: -114.903609 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 5.006 (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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -281.759793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.021377 (E_RNA) where: Base-Base interactions energy: -190.424 where: short stacking energy: -81.806 Base-Backbone interact. energy: -1.523 local terms energy: -91.073853 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -13.446 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -470.944763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589395 (E_RNA) where: Base-Base interactions energy: -322.046 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.170 local terms energy: -150.373617 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.951 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -454.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.973965 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -111.287 Base-Backbone interact. energy: -4.394 local terms energy: -150.410092 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 8.230 (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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -431.761793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.761793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.044860 (E_RNA) where: Base-Base interactions energy: -296.921 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.582 local terms energy: -138.541893 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -30.630 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -387.417395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.585829 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -115.045 Base-Backbone interact. energy: 0.594 local terms energy: -127.401864 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -400.420172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.420172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.435389 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -112.754 Base-Backbone interact. energy: 1.246 local terms energy: -135.427657 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -326.712429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.712429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.652415 (E_RNA) where: Base-Base interactions energy: -223.793 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.462 local terms energy: -107.397404 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -20.745 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -318.370549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.370549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725506 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -87.603 Base-Backbone interact. energy: 0.166 local terms energy: -111.663476 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -18.536 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: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -318.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.466851 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.784 local terms energy: -104.183996 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -297.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.536483 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -78.244 Base-Backbone interact. energy: -1.257 local terms energy: -104.164285 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -286.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.302960 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.688 local terms energy: -102.835213 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -464.291868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.291868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364209 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -123.534 Base-Backbone interact. energy: -1.193 local terms energy: -137.335534 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -443.046871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.046871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.747922 (E_RNA) where: Base-Base interactions energy: -297.565 where: short stacking energy: -107.181 Base-Backbone interact. energy: -2.605 local terms energy: -143.577987 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -24.844 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -442.226162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.226162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.813240 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -122.754 Base-Backbone interact. energy: -1.482 local terms energy: -135.452551 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 5.587 (S_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: 217 Temperature: 1.050000 Total energy: -392.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.206164 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -110.525 Base-Backbone interact. energy: 5.143 local terms energy: -137.639392 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -397.156541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.717975 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.551 local terms energy: -118.386998 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -24.711 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: 217 Temperature: 1.150000 Total energy: -357.276340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.276340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.171121 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.517 local terms energy: -136.640299 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -335.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.666689 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -91.920 Base-Backbone interact. energy: 0.185 local terms energy: -125.891106 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -320.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.567808 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -79.563 Base-Backbone interact. energy: -1.446 local terms energy: -120.593930 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 7.845 (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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -291.905456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.542826 (E_RNA) where: Base-Base interactions energy: -194.225 where: short stacking energy: -73.455 Base-Backbone interact. energy: -2.053 local terms energy: -97.264277 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 1.637 (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: 217 Temperature: 1.350000 Total energy: -303.312206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.312206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.301380 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.170 local terms energy: -97.643820 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -460.589815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.947324 (E_RNA) where: Base-Base interactions energy: -322.162 where: short stacking energy: -121.296 Base-Backbone interact. energy: 0.596 local terms energy: -139.380849 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -26.929 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -443.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.615245 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -124.266 Base-Backbone interact. energy: 1.529 local terms energy: -144.224778 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -412.019928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.019928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809855 (E_RNA) where: Base-Base interactions energy: -283.954 where: short stacking energy: -121.659 Base-Backbone interact. energy: 0.769 local terms energy: -133.625417 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -27.422 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -437.463947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.463947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.011306 (E_RNA) where: Base-Base interactions energy: -305.353 where: short stacking energy: -120.203 Base-Backbone interact. energy: -1.273 local terms energy: -135.385474 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -28.113 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: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -384.471155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.471155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013981 (E_RNA) where: Base-Base interactions energy: -247.327 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.003 local terms energy: -139.683727 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -380.139087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351474 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -101.971 Base-Backbone interact. energy: -1.497 local terms energy: -128.430363 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 6.212 (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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -342.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.749267 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -90.599 Base-Backbone interact. energy: 0.590 local terms energy: -127.798012 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -330.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092460 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.443 local terms energy: -107.638315 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -17.711 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -334.992616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.461747 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -100.132 Base-Backbone interact. energy: 2.756 local terms energy: -118.677399 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -306.643656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.643656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.501910 (E_RNA) where: Base-Base interactions energy: -204.081 where: short stacking energy: -78.602 Base-Backbone interact. energy: -0.852 local terms energy: -103.568542 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -464.163836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.163836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.244377 (E_RNA) where: Base-Base interactions energy: -333.847 where: short stacking energy: -136.023 Base-Backbone interact. energy: 1.984 local terms energy: -132.381046 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -28.529 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -449.476429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.476429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.553856 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -113.375 Base-Backbone interact. energy: -1.188 local terms energy: -139.323426 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -33.221 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -416.768355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.768355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.887201 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.490 local terms energy: -139.103087 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -427.014802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.014802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.758672 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.376 local terms energy: -141.376117 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 3.744 (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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -395.543033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.543033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422671 (E_RNA) where: Base-Base interactions energy: -267.605 where: short stacking energy: -107.064 Base-Backbone interact. energy: 1.581 local terms energy: -130.398922 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -28.559 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -364.347109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.347109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.935439 (E_RNA) where: Base-Base interactions energy: -248.676 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.678 local terms energy: -122.580794 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -342.671871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.671871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.624109 (E_RNA) where: Base-Base interactions energy: -218.179 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.836 local terms energy: -128.609176 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -23.518 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -323.656084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.656084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.959773 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.494 local terms energy: -128.021280 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -315.247598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.396554 (E_RNA) where: Base-Base interactions energy: -206.973 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.607 local terms energy: -112.816169 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -16.831 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -305.965079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.457899 (E_RNA) where: Base-Base interactions energy: -200.555 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.666 local terms energy: -109.236181 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -15.252 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -463.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750171 (E_RNA) where: Base-Base interactions energy: -320.181 where: short stacking energy: -127.241 Base-Backbone interact. energy: -2.497 local terms energy: -144.071982 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 2.848 (S_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: 220 Temperature: 0.950000 Total energy: -463.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.747377 (E_RNA) where: Base-Base interactions energy: -316.382 where: short stacking energy: -127.390 Base-Backbone interact. energy: -1.377 local terms energy: -146.988783 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -38.640 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -429.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.571030 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -114.774 Base-Backbone interact. energy: 0.347 local terms energy: -139.517769 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 6.155 (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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -393.243144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.593481 (E_RNA) where: Base-Base interactions energy: -265.225 where: short stacking energy: -124.387 Base-Backbone interact. energy: -0.749 local terms energy: -132.619432 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 5.350 (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: 220 Temperature: 1.100000 Total energy: -379.608222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.205150 (E_RNA) where: Base-Base interactions energy: -265.358 where: short stacking energy: -106.410 Base-Backbone interact. energy: 1.542 local terms energy: -116.388852 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -367.193436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115404 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.834 local terms energy: -121.782717 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -326.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970275 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -86.808 Base-Backbone interact. energy: -1.535 local terms energy: -109.155998 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -305.108477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.108477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092967 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.875 local terms energy: -108.116981 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 3.984 (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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -316.482620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.482620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.669799 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -95.505 Base-Backbone interact. energy: 0.044 local terms energy: -109.878988 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -297.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.262566 (E_RNA) where: Base-Base interactions energy: -194.396 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.901 local terms energy: -108.965795 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -466.491851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.912904 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -125.542 Base-Backbone interact. energy: -2.324 local terms energy: -141.316935 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -456.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317709 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -117.915 Base-Backbone interact. energy: -1.956 local terms energy: -132.596166 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -35.249 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -430.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.629214 (E_RNA) where: Base-Base interactions energy: -292.965 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.795 local terms energy: -139.869285 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -26.352 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -413.203391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.203391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.106141 (E_RNA) where: Base-Base interactions energy: -281.182 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.383 local terms energy: -136.540784 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -353.011334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.011334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.047862 (E_RNA) where: Base-Base interactions energy: -228.783 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.368 local terms energy: -131.896870 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 8.037 (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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -358.221734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.221734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.082655 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -103.852 Base-Backbone interact. energy: 2.368 local terms energy: -130.578934 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -28.124 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -343.366719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.366719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.530959 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -101.787 Base-Backbone interact. energy: -2.185 local terms energy: -116.454911 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 9.164 (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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -312.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922023 (E_RNA) where: Base-Base interactions energy: -197.949 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.637 local terms energy: -117.335992 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -18.284 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -304.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.743734 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -87.291 Base-Backbone interact. energy: -1.418 local terms energy: -117.308484 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -18.013 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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -288.305707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.305707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.424194 (E_RNA) where: Base-Base interactions energy: -179.389 where: short stacking energy: -83.114 Base-Backbone interact. energy: -0.954 local terms energy: -110.081633 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -458.858456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.858456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.062551 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -135.144 Base-Backbone interact. energy: -2.239 local terms energy: -134.288575 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -446.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615917 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.563 local terms energy: -133.213984 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -422.434326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.434326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.426761 (E_RNA) where: Base-Base interactions energy: -275.060 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.307 local terms energy: -154.059365 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -37.691 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -412.906493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.098363 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -117.089 Base-Backbone interact. energy: -1.259 local terms energy: -138.109415 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 3.192 (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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -371.616910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.098733 (E_RNA) where: Base-Base interactions energy: -240.909 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.700 local terms energy: -133.489429 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -353.069909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021464 (E_RNA) where: Base-Base interactions energy: -226.324 where: short stacking energy: -98.045 Base-Backbone interact. energy: -1.167 local terms energy: -135.530382 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -324.791852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.791852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888418 (E_RNA) where: Base-Base interactions energy: -212.612 where: short stacking energy: -90.387 Base-Backbone interact. energy: 1.438 local terms energy: -118.714262 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -21.064 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -358.202339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.202339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.295097 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -108.287 Base-Backbone interact. energy: 1.025 local terms energy: -119.646246 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -298.873014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.873014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336859 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -82.930 Base-Backbone interact. energy: 0.693 local terms energy: -99.844190 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 4.464 (S_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: -298.355137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.041412 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.325 local terms energy: -107.314278 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -457.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.439867 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.742 local terms energy: -134.243753 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -449.221541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.340366 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.686 local terms energy: -149.710582 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -441.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.283535 (E_RNA) where: Base-Base interactions energy: -311.385 where: short stacking energy: -116.348 Base-Backbone interact. energy: 1.688 local terms energy: -131.586119 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -405.040752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.040752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495311 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.468 local terms energy: -143.593442 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -372.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923750 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -94.805 Base-Backbone interact. energy: -1.099 local terms energy: -128.042837 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -20.906 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -359.611975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.611975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776355 (E_RNA) where: Base-Base interactions energy: -244.223 where: short stacking energy: -91.819 Base-Backbone interact. energy: -2.153 local terms energy: -115.400285 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -14.114 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -354.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534070 (E_RNA) where: Base-Base interactions energy: -245.490 where: short stacking energy: -106.332 Base-Backbone interact. energy: 3.237 local terms energy: -119.281200 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -21.160 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -347.343345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.343345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342908 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -90.714 Base-Backbone interact. energy: 0.872 local terms energy: -129.564676 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -324.639326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.639326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.094653 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.688 local terms energy: -119.594482 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 7.455 (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: 223 Temperature: 1.350000 Total energy: -293.302663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.302663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.918871 (E_RNA) where: Base-Base interactions energy: -198.451 where: short stacking energy: -81.615 Base-Backbone interact. energy: 1.594 local terms energy: -97.061735 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -453.973930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029944 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -133.708 Base-Backbone interact. energy: -3.718 local terms energy: -140.781058 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -474.795693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.795693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.481006 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -141.078 Base-Backbone interact. energy: -3.053 local terms energy: -148.906813 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.065 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: 224 Temperature: 1.000000 Total energy: -439.891101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.891101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.923885 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -125.680 Base-Backbone interact. energy: 0.391 local terms energy: -133.809954 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 6.033 (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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -425.914920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.673423 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.304 local terms energy: -124.362451 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -39.136 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -378.859163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.859163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.008014 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.806 local terms energy: -119.609838 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -349.723208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.723208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.407243 (E_RNA) where: Base-Base interactions energy: -223.464 where: short stacking energy: -89.367 Base-Backbone interact. energy: 2.572 local terms energy: -129.514864 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -334.859889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911765 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -81.243 Base-Backbone interact. energy: -1.437 local terms energy: -113.876094 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -323.083061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.765402 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.521 local terms energy: -113.518290 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -339.558891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573666 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -105.658 Base-Backbone interact. energy: 5.818 local terms energy: -111.175777 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -303.157932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.157932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.930257 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -83.044 Base-Backbone interact. energy: -1.922 local terms energy: -101.975524 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -463.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506670 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.992 local terms energy: -145.886590 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -440.415583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.532564 (E_RNA) where: Base-Base interactions energy: -307.600 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.649 local terms energy: -132.283023 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -438.563385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.513617 (E_RNA) where: Base-Base interactions energy: -306.861 where: short stacking energy: -115.531 Base-Backbone interact. energy: -1.897 local terms energy: -134.755388 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -29.035 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -394.099176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.992448 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -105.191 Base-Backbone interact. energy: 0.863 local terms energy: -134.643573 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -24.749 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -371.724242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.724242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635096 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -113.852 Base-Backbone interact. energy: 0.821 local terms energy: -125.852428 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -355.222129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.222129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164639 (E_RNA) where: Base-Base interactions energy: -228.898 where: short stacking energy: -102.397 Base-Backbone interact. energy: 1.162 local terms energy: -128.428312 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -22.449 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -329.986618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.986618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.234890 (E_RNA) where: Base-Base interactions energy: -214.346 where: short stacking energy: -94.956 Base-Backbone interact. energy: 0.102 local terms energy: -121.990625 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -323.167040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.167040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.496720 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.660 local terms energy: -107.468955 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -322.614016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.614016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.293611 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -80.665 Base-Backbone interact. energy: -1.026 local terms energy: -114.723157 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -297.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286886 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -86.494 Base-Backbone interact. energy: -1.713 local terms energy: -112.317203 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -449.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735671 (E_RNA) where: Base-Base interactions energy: -306.412 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.634 local terms energy: -145.689853 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -438.010272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.360792 (E_RNA) where: Base-Base interactions energy: -298.277 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.765 local terms energy: -139.318777 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -31.442 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: 226 Temperature: 1.000000 Total energy: -424.672146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.672146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.097007 (E_RNA) where: Base-Base interactions energy: -296.246 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.529 local terms energy: -137.321273 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -404.608316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.608316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291328 (E_RNA) where: Base-Base interactions energy: -273.491 where: short stacking energy: -108.541 Base-Backbone interact. energy: 0.116 local terms energy: -131.916174 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -24.837 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -374.120348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.120348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.823341 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -106.951 Base-Backbone interact. energy: -0.506 local terms energy: -125.656888 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -15.410 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -355.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.938428 (E_RNA) where: Base-Base interactions energy: -237.618 where: short stacking energy: -100.147 Base-Backbone interact. energy: 0.023 local terms energy: -122.343671 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -315.700972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.157629 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -91.487 Base-Backbone interact. energy: 0.429 local terms energy: -102.933496 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 4.457 (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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -322.051388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173455 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -90.838 Base-Backbone interact. energy: -0.270 local terms energy: -105.364776 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -20.070 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -303.408105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.408105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.175133 (E_RNA) where: Base-Base interactions energy: -194.450 where: short stacking energy: -81.475 Base-Backbone interact. energy: -1.524 local terms energy: -113.201652 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -20.779 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -284.723783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.723783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.436133 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -71.086 Base-Backbone interact. energy: -1.627 local terms energy: -97.452341 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -442.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.383917 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.261 local terms energy: -143.312590 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -34.481 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -457.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.324890 (E_RNA) where: Base-Base interactions energy: -316.944 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.766 local terms energy: -142.614491 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -26.921 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: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -428.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.553980 (E_RNA) where: Base-Base interactions energy: -291.060 where: short stacking energy: -108.763 Base-Backbone interact. energy: 0.907 local terms energy: -141.400656 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -25.048 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -421.011083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.011083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.252170 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -126.346 Base-Backbone interact. energy: -3.070 local terms energy: -119.864780 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -369.164692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.164692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465001 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -112.576 Base-Backbone interact. energy: -2.122 local terms energy: -126.902840 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -347.785641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.785641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091207 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -103.074 Base-Backbone interact. energy: -1.245 local terms energy: -113.941440 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -16.730 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -346.303964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.303964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.231291 (E_RNA) where: Base-Base interactions energy: -229.595 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.448 local terms energy: -122.188651 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -318.270852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.270852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494107 (E_RNA) where: Base-Base interactions energy: -206.727 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.785 local terms energy: -111.981679 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -297.414692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.414692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870813 (E_RNA) where: Base-Base interactions energy: -184.386 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.752 local terms energy: -116.732781 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -11.235 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -289.513498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.513498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.708172 (E_RNA) where: Base-Base interactions energy: -192.146 where: short stacking energy: -74.837 Base-Backbone interact. energy: -1.639 local terms energy: -97.922683 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -8.574 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -440.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945580 (E_RNA) where: Base-Base interactions energy: -293.903 where: short stacking energy: -121.723 Base-Backbone interact. energy: -1.255 local terms energy: -152.787047 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -32.755 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -453.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113879 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -111.303 Base-Backbone interact. energy: -1.030 local terms energy: -132.830114 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -27.200 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: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -434.693822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.693822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362511 (E_RNA) where: Base-Base interactions energy: -290.822 where: short stacking energy: -115.838 Base-Backbone interact. energy: -1.226 local terms energy: -147.313675 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -401.321448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.321448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.895050 (E_RNA) where: Base-Base interactions energy: -279.678 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.357 local terms energy: -121.859943 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -373.912394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.533478 (E_RNA) where: Base-Base interactions energy: -237.784 where: short stacking energy: -103.678 Base-Backbone interact. energy: 0.963 local terms energy: -142.711977 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -376.875190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854490 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.215 local terms energy: -133.949403 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -319.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503638 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -90.408 Base-Backbone interact. energy: -1.105 local terms energy: -104.763049 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -305.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.621015 (E_RNA) where: Base-Base interactions energy: -198.414 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.919 local terms energy: -111.287700 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -14.685 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -299.588392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312527 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -74.150 Base-Backbone interact. energy: 0.820 local terms energy: -112.597465 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 3.724 (S_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: 228 Temperature: 1.350000 Total energy: -304.283929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.283929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276050 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.816 local terms energy: -107.912733 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -10.410 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -447.156012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.156012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.369220 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.905 local terms energy: -144.843481 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -448.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.037534 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -115.425 Base-Backbone interact. energy: -1.266 local terms energy: -141.255879 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -431.785153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.785153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267491 (E_RNA) where: Base-Base interactions energy: -298.039 where: short stacking energy: -114.848 Base-Backbone interact. energy: 0.333 local terms energy: -135.561989 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -411.653372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.653372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.923574 (E_RNA) where: Base-Base interactions energy: -279.933 where: short stacking energy: -109.491 Base-Backbone interact. energy: 0.113 local terms energy: -132.103232 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -30.378 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -379.211629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919136 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.172 local terms energy: -129.834879 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 4.708 (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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -365.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.563669 (E_RNA) where: Base-Base interactions energy: -233.783 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.395 local terms energy: -134.385542 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -339.361586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880018 (E_RNA) where: Base-Base interactions energy: -238.093 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.752 local terms energy: -107.035170 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -316.541101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.648745 (E_RNA) where: Base-Base interactions energy: -198.640 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.796 local terms energy: -120.212697 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -307.925034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.925034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.984094 (E_RNA) where: Base-Base interactions energy: -199.237 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.537 local terms energy: -110.210330 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -14.891 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -295.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.226237 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -75.382 Base-Backbone interact. energy: -1.158 local terms energy: -111.844877 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -455.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968055 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.766 local terms energy: -141.920733 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -30.767 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -434.216518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.838145 (E_RNA) where: Base-Base interactions energy: -296.362 where: short stacking energy: -125.118 Base-Backbone interact. energy: -1.833 local terms energy: -141.642900 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -443.568072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992336 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -114.975 Base-Backbone interact. energy: 0.123 local terms energy: -136.939275 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -407.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.449636 (E_RNA) where: Base-Base interactions energy: -282.837 where: short stacking energy: -106.551 Base-Backbone interact. energy: 1.318 local terms energy: -126.930081 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -31.901 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -350.581366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.581366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.945262 (E_RNA) where: Base-Base interactions energy: -234.189 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.409 local terms energy: -122.346626 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -347.812231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441884 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.095 local terms energy: -122.523712 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -331.400293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.400293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.372146 (E_RNA) where: Base-Base interactions energy: -218.926 where: short stacking energy: -103.426 Base-Backbone interact. energy: -1.485 local terms energy: -111.960924 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -19.122 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -323.469299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.469299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615791 (E_RNA) where: Base-Base interactions energy: -223.497 where: short stacking energy: -93.209 Base-Backbone interact. energy: 2.641 local terms energy: -108.759366 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -17.888 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -314.289125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.289125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320730 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.783 local terms energy: -110.026155 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -293.034202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.034202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.202232 (E_RNA) where: Base-Base interactions energy: -201.660 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.540 local terms energy: -92.001483 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -457.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256857 (E_RNA) where: Base-Base interactions energy: -317.810 where: short stacking energy: -121.651 Base-Backbone interact. energy: -1.983 local terms energy: -141.463717 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -33.767 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -432.423372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.423372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.905016 (E_RNA) where: Base-Base interactions energy: -300.882 where: short stacking energy: -118.843 Base-Backbone interact. energy: 0.447 local terms energy: -139.469619 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 7.482 (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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -435.167621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.167621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.826341 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -136.215 Base-Backbone interact. energy: -1.031 local terms energy: -156.230173 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 9.659 (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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -420.185472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.185472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.591347 (E_RNA) where: Base-Base interactions energy: -290.601 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.549 local terms energy: -129.440619 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -378.591606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.591606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087314 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.382 local terms energy: -130.088379 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 7.496 (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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -341.278699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.082084 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -84.944 Base-Backbone interact. energy: -1.457 local terms energy: -110.816290 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -12.801 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -335.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.036471 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -92.044 Base-Backbone interact. energy: -1.861 local terms energy: -113.433883 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -19.467 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: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -340.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576775 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -99.725 Base-Backbone interact. energy: 4.505 local terms energy: -112.913874 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -323.200861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.200861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.206674 (E_RNA) where: Base-Base interactions energy: -211.471 where: short stacking energy: -95.548 Base-Backbone interact. energy: -1.770 local terms energy: -116.966124 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -18.081 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -288.617065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.617065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.568159 (E_RNA) where: Base-Base interactions energy: -178.113 where: short stacking energy: -73.347 Base-Backbone interact. energy: -1.974 local terms energy: -112.480718 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 3.951 (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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -449.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535132 (E_RNA) where: Base-Base interactions energy: -311.365 where: short stacking energy: -120.692 Base-Backbone interact. energy: -1.086 local terms energy: -141.084249 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -31.420 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -459.779157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.779157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.808488 (E_RNA) where: Base-Base interactions energy: -319.720 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.077 local terms energy: -143.011686 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -28.532 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -432.417117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.417117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.748069 (E_RNA) where: Base-Base interactions energy: -299.350 where: short stacking energy: -120.913 Base-Backbone interact. energy: -2.190 local terms energy: -140.207722 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -407.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.661398 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -116.142 Base-Backbone interact. energy: 1.195 local terms energy: -129.656544 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -392.329453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672640 (E_RNA) where: Base-Base interactions energy: -277.279 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.873 local terms energy: -114.520883 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -20.446 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -358.396728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.396728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527918 (E_RNA) where: Base-Base interactions energy: -232.757 where: short stacking energy: -111.139 Base-Backbone interact. energy: -1.352 local terms energy: -132.419746 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -336.814414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.814414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.332687 (E_RNA) where: Base-Base interactions energy: -230.690 where: short stacking energy: -87.982 Base-Backbone interact. energy: 0.031 local terms energy: -111.673892 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -307.396112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.030625 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.659 local terms energy: -121.131483 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -15.162 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -315.210852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099385 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.717 local terms energy: -114.715122 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 8.889 (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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -281.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679127 (E_RNA) where: Base-Base interactions energy: -181.893 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.866 local terms energy: -101.919342 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -15.067 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: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -456.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.895960 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.498 local terms energy: -140.677339 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -28.039 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -444.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897352 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -121.884 Base-Backbone interact. energy: -1.415 local terms energy: -141.077931 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. 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: -412.521790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852996 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -132.077 Base-Backbone interact. energy: 0.839 local terms energy: -142.750270 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -37.518 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -379.723801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836632 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -86.957 Base-Backbone interact. energy: -1.790 local terms energy: -120.463420 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -18.379 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -397.878233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.048489 (E_RNA) where: Base-Base interactions energy: -278.596 where: short stacking energy: -122.723 Base-Backbone interact. energy: -1.147 local terms energy: -118.305322 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -359.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913857 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -102.156 Base-Backbone interact. energy: 0.821 local terms energy: -124.375657 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -20.645 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -345.146794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.146794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920164 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -101.798 Base-Backbone interact. energy: -0.625 local terms energy: -116.793002 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 3.773 (S_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: 233 Temperature: 1.250000 Total energy: -320.934523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.124285 (E_RNA) where: Base-Base interactions energy: -211.190 where: short stacking energy: -89.295 Base-Backbone interact. energy: -1.635 local terms energy: -110.299676 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -304.201593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.201593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799492 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -90.939 Base-Backbone interact. energy: -0.742 local terms energy: -101.051208 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -15.785 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -302.778372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.106252 (E_RNA) where: Base-Base interactions energy: -206.265 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.906 local terms energy: -95.935326 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -455.114142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.114142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.921768 (E_RNA) where: Base-Base interactions energy: -317.392 where: short stacking energy: -121.771 Base-Backbone interact. energy: 1.535 local terms energy: -142.064296 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -31.489 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: 234 Temperature: 0.950000 Total energy: -449.457841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.457841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414217 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -125.675 Base-Backbone interact. energy: -1.882 local terms energy: -149.106064 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -401.568226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.079089 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -124.369 Base-Backbone interact. energy: 0.529 local terms energy: -153.241462 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -372.642788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.642788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.433672 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -109.037 Base-Backbone interact. energy: 0.323 local terms energy: -133.281625 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -28.282 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -355.646782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.646782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103633 (E_RNA) where: Base-Base interactions energy: -235.582 where: short stacking energy: -91.377 Base-Backbone interact. energy: -1.072 local terms energy: -126.449807 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -371.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383348 (E_RNA) where: Base-Base interactions energy: -260.272 where: short stacking energy: -98.867 Base-Backbone interact. energy: -2.379 local terms energy: -109.732981 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -19.198 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -339.886074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612760 (E_RNA) where: Base-Base interactions energy: -232.234 where: short stacking energy: -110.613 Base-Backbone interact. energy: 0.025 local terms energy: -113.403492 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -327.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.406610 (E_RNA) where: Base-Base interactions energy: -225.904 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.751 local terms energy: -102.752027 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -9.695 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -322.939539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.939539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.691195 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -86.445 Base-Backbone interact. energy: -1.136 local terms energy: -113.230346 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -318.863973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.863973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.971727 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -86.589 Base-Backbone interact. energy: 1.243 local terms energy: -109.668122 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -18.274 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -460.116365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.116365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837628 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -122.181 Base-Backbone interact. energy: 2.976 local terms energy: -147.944103 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -436.494574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.494574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128953 (E_RNA) where: Base-Base interactions energy: -295.951 where: short stacking energy: -128.533 Base-Backbone interact. energy: -2.875 local terms energy: -144.303007 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -412.431204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.431204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838883 (E_RNA) where: Base-Base interactions energy: -275.053 where: short stacking energy: -126.976 Base-Backbone interact. energy: 0.922 local terms energy: -141.708044 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -33.241 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -371.302424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.302424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.812682 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.883 local terms energy: -130.379566 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -382.692726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.692726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539665 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.690 local terms energy: -125.592615 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -372.779871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.779871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.505355 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.639 local terms energy: -115.554126 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -331.489384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.489384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.281271 (E_RNA) where: Base-Base interactions energy: -209.678 where: short stacking energy: -89.816 Base-Backbone interact. energy: -1.204 local terms energy: -127.398697 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 6.792 (S_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: 235 Temperature: 1.250000 Total energy: -345.184072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.184072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.063238 (E_RNA) where: Base-Base interactions energy: -236.242 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.844 local terms energy: -113.977571 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -20.700 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -305.023510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.791852 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -94.604 Base-Backbone interact. energy: -1.773 local terms energy: -107.380917 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -18.210 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -307.725353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.725353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499402 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -84.670 Base-Backbone interact. energy: -1.021 local terms energy: -118.897903 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -455.495715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.341760 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -124.278 Base-Backbone interact. energy: -1.864 local terms energy: -134.834517 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -440.321614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.321614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.091718 (E_RNA) where: Base-Base interactions energy: -292.470 where: short stacking energy: -126.799 Base-Backbone interact. energy: -1.053 local terms energy: -151.568716 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -425.962488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.962488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.578904 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.995 local terms energy: -140.422772 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -33.320 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -381.511868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911560 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -114.642 Base-Backbone interact. energy: -1.499 local terms energy: -119.798805 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 6.400 (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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -386.113965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.113965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940212 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -119.715 Base-Backbone interact. energy: 0.260 local terms energy: -126.104039 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -359.730366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.359456 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -100.292 Base-Backbone interact. energy: 2.672 local terms energy: -133.068052 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -28.452 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -359.320809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612337 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.192 local terms energy: -126.098990 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -335.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.779975 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.324 local terms energy: -128.364857 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 9.559 (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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -312.518970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.518970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.724979 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -91.056 Base-Backbone interact. energy: -1.457 local terms energy: -113.889881 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -20.354 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -309.384216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.384216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.862963 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.476 local terms energy: -104.246108 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 6.479 (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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -459.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.138956 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -127.701 Base-Backbone interact. energy: -1.305 local terms energy: -134.292368 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -32.891 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -458.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.417476 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -132.983 Base-Backbone interact. energy: -1.704 local terms energy: -153.647729 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -421.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.540855 (E_RNA) where: Base-Base interactions energy: -279.106 where: short stacking energy: -125.599 Base-Backbone interact. energy: -1.243 local terms energy: -146.191661 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -391.829632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904887 (E_RNA) where: Base-Base interactions energy: -259.685 where: short stacking energy: -107.997 Base-Backbone interact. energy: -0.340 local terms energy: -132.879018 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.231 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -359.590198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.590198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154432 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -109.415 Base-Backbone interact. energy: 0.695 local terms energy: -126.356842 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 8.564 (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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -334.508903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.117161 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -86.362 Base-Backbone interact. energy: 1.719 local terms energy: -116.747755 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -17.771 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -346.227453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591945 (E_RNA) where: Base-Base interactions energy: -213.450 where: short stacking energy: -107.507 Base-Backbone interact. energy: -1.137 local terms energy: -137.005153 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -21.609 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -324.481126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.853176 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.489 local terms energy: -123.152872 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -296.818622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.818622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.515577 (E_RNA) where: Base-Base interactions energy: -205.056 where: short stacking energy: -86.085 Base-Backbone interact. energy: -1.513 local terms energy: -95.947297 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -291.445932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.445932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.074802 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.722 local terms energy: -95.424104 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -15.374 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -459.818436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558828 (E_RNA) where: Base-Base interactions energy: -319.784 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.805 local terms energy: -143.969127 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -445.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.642277 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -119.503 Base-Backbone interact. energy: -1.164 local terms energy: -135.419795 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -30.132 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -405.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036611 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -124.267 Base-Backbone interact. energy: 0.602 local terms energy: -133.974394 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -411.903045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.903045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002385 (E_RNA) where: Base-Base interactions energy: -281.923 where: short stacking energy: -112.689 Base-Backbone interact. energy: -1.876 local terms energy: -132.202644 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -353.670971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.670971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022796 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.195 local terms energy: -131.076238 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -337.654552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094476 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -95.184 Base-Backbone interact. energy: -1.157 local terms energy: -115.149736 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -21.662 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -352.318170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.318170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.677894 (E_RNA) where: Base-Base interactions energy: -231.354 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.833 local terms energy: -121.491269 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -359.038692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.038692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.192313 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -95.090 Base-Backbone interact. energy: 2.901 local terms energy: -121.018379 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -22.152 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -325.835524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.339780 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.640 local terms energy: -119.898081 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -309.642787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.442388 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -94.224 Base-Backbone interact. energy: -1.368 local terms energy: -105.275011 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -15.091 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -451.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460916 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.586 local terms energy: -150.275491 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -443.979235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.979235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507604 (E_RNA) where: Base-Base interactions energy: -314.055 where: short stacking energy: -122.680 Base-Backbone interact. energy: 0.698 local terms energy: -133.150536 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -415.101550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.101550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.186150 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.213 local terms energy: -137.554816 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -403.599074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.599074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.042759 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -127.108 Base-Backbone interact. energy: 0.829 local terms energy: -132.617577 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -350.932957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.932957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539033 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -95.358 Base-Backbone interact. energy: 0.109 local terms energy: -125.833769 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -23.109 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -391.484883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977007 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -120.835 Base-Backbone interact. energy: 0.165 local terms energy: -115.795662 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 1.492 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -351.946769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.467968 (E_RNA) where: Base-Base interactions energy: -235.220 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.442 local terms energy: -121.805251 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 5.521 (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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -327.016757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.016757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.819158 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -99.176 Base-Backbone interact. energy: -1.330 local terms energy: -122.872823 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -25.463 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -318.060356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.060356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.475338 (E_RNA) where: Base-Base interactions energy: -203.448 where: short stacking energy: -97.091 Base-Backbone interact. energy: 0.900 local terms energy: -121.927463 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -21.177 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -304.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.537359 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -77.694 Base-Backbone interact. energy: 0.447 local terms energy: -115.662817 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -468.744490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.744490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219558 (E_RNA) where: Base-Base interactions energy: -334.933 where: short stacking energy: -131.937 Base-Backbone interact. energy: 0.805 local terms energy: -138.091577 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -427.157572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.157572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.183778 (E_RNA) where: Base-Base interactions energy: -297.881 where: short stacking energy: -125.933 Base-Backbone interact. energy: -1.038 local terms energy: -134.264489 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -421.929920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.929920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.602608 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.826 local terms energy: -138.521564 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -30.544 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -393.792437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.792437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407541 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -115.932 Base-Backbone interact. energy: 2.223 local terms energy: -143.753602 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -370.536596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.549918 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -94.478 Base-Backbone interact. energy: -1.382 local terms energy: -129.847905 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -25.577 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -367.765343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.765343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.392289 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -104.041 Base-Backbone interact. energy: 0.138 local terms energy: -115.663804 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -341.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.538556 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.050 local terms energy: -120.467775 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -322.983058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.983058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.064160 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -99.119 Base-Backbone interact. energy: 0.453 local terms energy: -106.817436 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -305.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.390106 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -76.343 Base-Backbone interact. energy: -1.005 local terms energy: -111.656469 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -17.159 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -284.216542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.216542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.442911 (E_RNA) where: Base-Base interactions energy: -197.371 where: short stacking energy: -86.294 Base-Backbone interact. energy: -1.352 local terms energy: -86.719256 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -467.785102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.785102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427579 (E_RNA) where: Base-Base interactions energy: -329.421 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.784 local terms energy: -140.222387 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -29.638 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -417.797874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.797874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520510 (E_RNA) where: Base-Base interactions energy: -287.387 where: short stacking energy: -125.015 Base-Backbone interact. energy: -1.142 local terms energy: -132.991425 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -442.911205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.241332 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -121.387 Base-Backbone interact. energy: -0.744 local terms energy: -141.622429 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 8.330 (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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -404.928056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.928056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.195997 (E_RNA) where: Base-Base interactions energy: -271.787 where: short stacking energy: -121.222 Base-Backbone interact. energy: 0.483 local terms energy: -138.892285 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -363.707253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.707253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.550464 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.061 local terms energy: -115.442719 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -346.826981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.826981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.716316 (E_RNA) where: Base-Base interactions energy: -216.248 where: short stacking energy: -79.092 Base-Backbone interact. energy: 1.035 local terms energy: -132.502636 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -335.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.023167 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.248 local terms energy: -112.761735 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -319.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.055924 (E_RNA) where: Base-Base interactions energy: -203.582 where: short stacking energy: -93.048 Base-Backbone interact. energy: -0.784 local terms energy: -121.690480 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -26.359 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -309.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.418989 (E_RNA) where: Base-Base interactions energy: -200.947 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.673 local terms energy: -111.799691 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -311.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.831340 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.906 local terms energy: -106.829721 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -9.258 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: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -473.014648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.014648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.514981 (E_RNA) where: Base-Base interactions energy: -330.933 where: short stacking energy: -120.531 Base-Backbone interact. energy: -1.255 local terms energy: -144.326354 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -32.373 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -428.655182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.655182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.783584 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -122.952 Base-Backbone interact. energy: 0.042 local terms energy: -147.763634 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -421.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.295549 (E_RNA) where: Base-Base interactions energy: -293.748 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.261 local terms energy: -135.286452 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 7.548 (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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -399.035412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.700236 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.485 local terms energy: -135.835481 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -28.654 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -370.908241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.401618 (E_RNA) where: Base-Base interactions energy: -250.486 where: short stacking energy: -101.953 Base-Backbone interact. energy: 1.440 local terms energy: -122.355149 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -26.742 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -367.999010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374683 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.382 local terms energy: -116.271474 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -341.168753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.168753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.984769 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.720 local terms energy: -122.946284 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 6.816 (S_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: 242 Temperature: 1.250000 Total energy: -318.287961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.287961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530983 (E_RNA) where: Base-Base interactions energy: -206.143 where: short stacking energy: -81.711 Base-Backbone interact. energy: 0.480 local terms energy: -115.868364 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -318.860512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.860512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.299868 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -82.873 Base-Backbone interact. energy: -1.987 local terms energy: -128.394760 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 7.439 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -305.031690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.031690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383556 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -103.055 Base-Backbone interact. energy: -1.250 local terms energy: -101.003171 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -19.524 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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -475.863534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.863534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473610 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -127.230 Base-Backbone interact. energy: 0.319 local terms energy: -131.340059 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -417.160583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.799434 (E_RNA) where: Base-Base interactions energy: -274.663 where: short stacking energy: -124.610 Base-Backbone interact. energy: -1.612 local terms energy: -145.524843 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -29.574 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -440.856655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.856655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116333 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -141.825 Base-Backbone interact. energy: -1.433 local terms energy: -145.057588 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 7.260 (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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -375.169703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.351542 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.869 local terms energy: -136.774139 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -377.166083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490018 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -105.426 Base-Backbone interact. energy: 4.703 local terms energy: -124.511044 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -347.050106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.789998 (E_RNA) where: Base-Base interactions energy: -236.244 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.888 local terms energy: -110.657550 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -340.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.386753 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.468 local terms energy: -123.779032 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -24.290 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -307.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.686361 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -67.570 Base-Backbone interact. energy: 2.902 local terms energy: -108.400818 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -10.660 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -294.886695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.886695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.530778 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.775 local terms energy: -101.937310 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -22.612 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -300.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.555907 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.596 local terms energy: -106.449579 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -468.774458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.774458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.979571 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.460 local terms energy: -145.462592 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -410.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.207312 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.783 local terms energy: -140.061747 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -28.647 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: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -413.242438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.242438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.043023 (E_RNA) where: Base-Base interactions energy: -270.798 where: short stacking energy: -111.555 Base-Backbone interact. energy: -1.696 local terms energy: -147.548864 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 6.801 (S_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: 244 Temperature: 1.050000 Total energy: -404.572045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.572045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302045 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.897 local terms energy: -138.596561 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.577 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -383.013959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.013959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906100 (E_RNA) where: Base-Base interactions energy: -256.008 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.329 local terms energy: -127.569062 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -364.847586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.847586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162738 (E_RNA) where: Base-Base interactions energy: -235.540 where: short stacking energy: -101.898 Base-Backbone interact. energy: -1.728 local terms energy: -127.895311 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -27.286 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -358.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.629159 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -98.885 Base-Backbone interact. energy: -1.514 local terms energy: -120.349823 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 6.634 (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: 244 Temperature: 1.250000 Total energy: -351.672743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.672743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163953 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -109.714 Base-Backbone interact. energy: 3.669 local terms energy: -113.987349 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -29.510 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -318.517569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.517569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.672838 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -86.075 Base-Backbone interact. energy: 1.889 local terms energy: -109.561949 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 6.155 (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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -289.079746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.079746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.151024 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -78.408 Base-Backbone interact. energy: 3.654 local terms energy: -110.546570 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -474.849135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949770 (E_RNA) where: Base-Base interactions energy: -328.689 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.706 local terms energy: -148.554617 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -36.935 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -425.021865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.021865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.999540 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.488 local terms energy: -135.882643 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -430.080219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.080219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.374761 (E_RNA) where: Base-Base interactions energy: -289.159 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.479 local terms energy: -140.737133 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -397.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.212693 (E_RNA) where: Base-Base interactions energy: -269.632 where: short stacking energy: -107.419 Base-Backbone interact. energy: 2.557 local terms energy: -131.137518 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.774 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -392.302109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.302109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256673 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.273 local terms energy: -134.926250 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 7.955 (S_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: -367.865092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.410981 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -107.531 Base-Backbone interact. energy: -1.937 local terms energy: -125.803819 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 3.546 (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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -332.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621926 (E_RNA) where: Base-Base interactions energy: -217.597 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.548 local terms energy: -115.476432 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -332.474933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.926910 (E_RNA) where: Base-Base interactions energy: -223.332 where: short stacking energy: -84.658 Base-Backbone interact. energy: -1.492 local terms energy: -115.103174 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 7.452 (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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -305.165594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.165594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.177825 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -85.411 Base-Backbone interact. energy: 0.424 local terms energy: -102.191527 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -301.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.766698 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -81.293 Base-Backbone interact. energy: -1.060 local terms energy: -110.152729 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -15.441 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -482.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383945 (E_RNA) where: Base-Base interactions energy: -348.884 where: short stacking energy: -135.679 Base-Backbone interact. energy: -1.165 local terms energy: -137.335163 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -412.470212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.470212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.025618 (E_RNA) where: Base-Base interactions energy: -280.820 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.768 local terms energy: -138.438418 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -419.666660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.666660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.006899 (E_RNA) where: Base-Base interactions energy: -285.905 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.744 local terms energy: -133.357229 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -425.005409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.005409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.390024 (E_RNA) where: Base-Base interactions energy: -279.436 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.535 local terms energy: -145.419857 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -373.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.497912 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.823 local terms energy: -129.469728 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -35.600 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -361.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335780 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -107.338 Base-Backbone interact. energy: 0.299 local terms energy: -126.226932 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 5.792 (S_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: 246 Temperature: 1.200000 Total energy: -349.713179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.713179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.728561 (E_RNA) where: Base-Base interactions energy: -248.280 where: short stacking energy: -103.210 Base-Backbone interact. energy: 1.524 local terms energy: -113.972366 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -320.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.205640 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -87.406 Base-Backbone interact. energy: -1.407 local terms energy: -107.577233 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -306.043817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.043817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520036 (E_RNA) where: Base-Base interactions energy: -215.971 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.608 local terms energy: -91.941073 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -13.331 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -293.568212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.342065 (E_RNA) where: Base-Base interactions energy: -185.482 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.282 local terms energy: -110.577567 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -16.071 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -495.835584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105717 (E_RNA) where: Base-Base interactions energy: -351.776 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.406 local terms energy: -147.923632 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -37.817 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -431.654933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.654933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.539777 (E_RNA) where: Base-Base interactions energy: -291.252 where: short stacking energy: -141.089 Base-Backbone interact. energy: -1.184 local terms energy: -146.104012 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -397.754177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.754177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.189931 (E_RNA) where: Base-Base interactions energy: -264.895 where: short stacking energy: -100.986 Base-Backbone interact. energy: -2.056 local terms energy: -135.238960 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -20.920 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -379.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.868772 (E_RNA) where: Base-Base interactions energy: -254.598 where: short stacking energy: -118.837 Base-Backbone interact. energy: 0.295 local terms energy: -133.565576 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -350.766625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.766625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100114 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.291 local terms energy: -107.249307 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -358.505412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.845921 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.357 local terms energy: -131.473507 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -362.036544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.666131 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -106.191 Base-Backbone interact. energy: -1.749 local terms energy: -137.306469 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -23.832 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -315.279263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.279263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.723196 (E_RNA) where: Base-Base interactions energy: -197.572 where: short stacking energy: -82.801 Base-Backbone interact. energy: -1.173 local terms energy: -121.978663 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -310.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255782 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -98.647 Base-Backbone interact. energy: 10.266 local terms energy: -94.959409 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -300.092502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.092502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.491532 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -95.167 Base-Backbone interact. energy: 0.424 local terms energy: -107.439093 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -448.156451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060217 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.766 local terms energy: -152.256816 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -482.294848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559428 (E_RNA) where: Base-Base interactions energy: -349.496 where: short stacking energy: -129.682 Base-Backbone interact. energy: 1.075 local terms energy: -137.138955 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -414.799033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.799033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.706450 (E_RNA) where: Base-Base interactions energy: -283.875 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.285 local terms energy: -135.546458 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -388.740573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432615 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.438 local terms energy: -134.157579 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -378.706038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.706038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.286590 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -98.727 Base-Backbone interact. energy: -0.167 local terms energy: -126.336159 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 6.581 (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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -354.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188679 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -110.536 Base-Backbone interact. energy: 1.156 local terms energy: -118.817286 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -27.786 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -334.224438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.224438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.404218 (E_RNA) where: Base-Base interactions energy: -204.454 where: short stacking energy: -80.258 Base-Backbone interact. energy: 0.047 local terms energy: -132.997217 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -19.942 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -335.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.846856 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.629 local terms energy: -114.509043 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -17.092 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -298.640580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.640580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.631900 (E_RNA) where: Base-Base interactions energy: -191.621 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.794 local terms energy: -107.217472 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -13.129 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -304.049533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.049533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013967 (E_RNA) where: Base-Base interactions energy: -204.909 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.195 local terms energy: -103.909774 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 4.964 (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: 249 Temperature: 0.900000 Total energy: -465.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431637 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -126.108 Base-Backbone interact. energy: -1.529 local terms energy: -150.636591 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.451 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: 249 Temperature: 0.950000 Total energy: -476.515316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509423 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.947 local terms energy: -139.460450 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -33.987 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -399.799461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.799461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.024801 (E_RNA) where: Base-Base interactions energy: -267.790 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.446 local terms energy: -138.788459 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 7.225 (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: 249 Temperature: 1.050000 Total energy: -393.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.780280 (E_RNA) where: Base-Base interactions energy: -264.408 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.992 local terms energy: -132.380145 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.228 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -357.545216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.545216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.645456 (E_RNA) where: Base-Base interactions energy: -232.519 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.334 local terms energy: -130.792272 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 6.100 (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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -370.643103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.643103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.810616 (E_RNA) where: Base-Base interactions energy: -240.238 where: short stacking energy: -96.452 Base-Backbone interact. energy: -1.016 local terms energy: -129.557061 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -328.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889834 (E_RNA) where: Base-Base interactions energy: -223.713 where: short stacking energy: -95.602 Base-Backbone interact. energy: 1.468 local terms energy: -113.645329 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -15.611 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -331.926030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334249 (E_RNA) where: Base-Base interactions energy: -215.166 where: short stacking energy: -91.766 Base-Backbone interact. energy: 0.566 local terms energy: -117.734675 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -23.039 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -316.832047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636712 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -89.044 Base-Backbone interact. energy: 0.213 local terms energy: -116.752260 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -317.270310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.270310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022765 (E_RNA) where: Base-Base interactions energy: -216.297 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.329 local terms energy: -108.396929 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 7.752 (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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -471.022379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016040 (E_RNA) where: Base-Base interactions energy: -336.943 where: short stacking energy: -127.745 Base-Backbone interact. energy: -1.482 local terms energy: -135.590968 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -26.963 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -467.813853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.053069 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.903 local terms energy: -152.758897 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -403.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.128006 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -126.317 Base-Backbone interact. energy: -1.719 local terms energy: -130.774407 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -404.427187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.773270 (E_RNA) where: Base-Base interactions energy: -280.216 where: short stacking energy: -109.154 Base-Backbone interact. energy: 2.914 local terms energy: -130.471826 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -26.984 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -394.872349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.872349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.458637 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.570 local terms energy: -126.583758 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -366.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.967508 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.757 local terms energy: -121.512375 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 6.169 (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: 250 Temperature: 1.200000 Total energy: -333.953536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.953536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.594130 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -83.652 Base-Backbone interact. energy: 1.365 local terms energy: -123.043109 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -339.196738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.196738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.730416 (E_RNA) where: Base-Base interactions energy: -228.140 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.655 local terms energy: -117.935053 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -302.948738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.217423 (E_RNA) where: Base-Base interactions energy: -186.826 where: short stacking energy: -72.801 Base-Backbone interact. energy: 1.007 local terms energy: -119.399370 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -15.711 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -298.680795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.287882 (E_RNA) where: Base-Base interactions energy: -204.744 where: short stacking energy: -83.593 Base-Backbone interact. energy: -1.996 local terms energy: -93.547871 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -466.819527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.819527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600346 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.862 local terms energy: -136.180194 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -433.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.434839 (E_RNA) where: Base-Base interactions energy: -296.269 where: short stacking energy: -126.820 Base-Backbone interact. energy: -1.075 local terms energy: -142.091256 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -420.997958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.062334 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -109.870 Base-Backbone interact. energy: -1.568 local terms energy: -129.242451 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -23.601 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -413.216975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.490444 (E_RNA) where: Base-Base interactions energy: -274.230 where: short stacking energy: -115.183 Base-Backbone interact. energy: -2.097 local terms energy: -137.163773 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -389.998888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.260156 (E_RNA) where: Base-Base interactions energy: -259.532 where: short stacking energy: -118.313 Base-Backbone interact. energy: 0.207 local terms energy: -131.934916 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -362.915933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.915933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571773 (E_RNA) where: Base-Base interactions energy: -239.962 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.412 local terms energy: -127.197902 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -337.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.009385 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -80.687 Base-Backbone interact. energy: 2.794 local terms energy: -122.743017 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -309.203115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.203115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.450635 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.783 local terms energy: -123.592938 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 3.248 (S_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: 251 Temperature: 1.300000 Total energy: -332.582511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.582511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717862 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.417 local terms energy: -124.748591 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -295.963866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.963866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.064557 (E_RNA) where: Base-Base interactions energy: -192.456 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.781 local terms energy: -105.827804 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -13.777 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -467.316539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.971245 (E_RNA) where: Base-Base interactions energy: -333.641 where: short stacking energy: -128.108 Base-Backbone interact. energy: -3.722 local terms energy: -132.608129 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -31.517 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -442.703328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.703328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.229789 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.773 local terms energy: -128.371587 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -415.542680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.542680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.934887 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -124.361 Base-Backbone interact. energy: -1.779 local terms energy: -141.353054 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -399.514319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.061519 (E_RNA) where: Base-Base interactions energy: -270.963 where: short stacking energy: -100.557 Base-Backbone interact. energy: -1.097 local terms energy: -128.001833 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.441 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -396.341699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.606380 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.716 local terms energy: -128.861683 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -332.830345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.830345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927710 (E_RNA) where: Base-Base interactions energy: -222.164 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.560 local terms energy: -119.203258 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 9.097 (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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -331.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.937095 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.775 local terms energy: -98.797199 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -311.944910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.944910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.589812 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.487 local terms energy: -102.717007 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 1.645 (S_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: 252 Temperature: 1.300000 Total energy: -301.601118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.601118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208536 (E_RNA) where: Base-Base interactions energy: -187.953 where: short stacking energy: -72.221 Base-Backbone interact. energy: 0.051 local terms energy: -114.306791 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -289.306007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.306007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.906609 (E_RNA) where: Base-Base interactions energy: -194.081 where: short stacking energy: -73.318 Base-Backbone interact. energy: 0.407 local terms energy: -100.233275 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -474.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.509116 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.403 local terms energy: -147.610248 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.859 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: 253 Temperature: 0.950000 Total energy: -434.517278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455623 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.805 local terms energy: -143.384361 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -414.979365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.979365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.612893 (E_RNA) where: Base-Base interactions energy: -282.008 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.980 local terms energy: -136.625138 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -429.235561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.381131 (E_RNA) where: Base-Base interactions energy: -292.885 where: short stacking energy: -113.718 Base-Backbone interact. energy: -1.295 local terms energy: -140.200505 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -395.759561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.759561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.020198 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.548 local terms energy: -117.103014 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -27.897 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -364.003847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.003847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.637053 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.245 local terms energy: -122.018538 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -25.477 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -349.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.676884 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.369 local terms energy: -125.652834 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -28.707 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -324.775949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.775949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.608434 (E_RNA) where: Base-Base interactions energy: -208.366 where: short stacking energy: -100.268 Base-Backbone interact. energy: 0.648 local terms energy: -117.890212 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -318.325716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.325716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.003994 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -83.923 Base-Backbone interact. energy: -2.280 local terms energy: -115.679051 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -315.913289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.913289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.031842 (E_RNA) where: Base-Base interactions energy: -211.046 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.927 local terms energy: -109.059085 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -476.866703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.099305 (E_RNA) where: Base-Base interactions energy: -332.019 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.897 local terms energy: -146.183158 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -429.689867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.689867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.151374 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.821 local terms energy: -131.261315 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -432.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796925 (E_RNA) where: Base-Base interactions energy: -296.291 where: short stacking energy: -131.796 Base-Backbone interact. energy: -1.626 local terms energy: -138.879825 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -389.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.348501 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -106.915 Base-Backbone interact. energy: -1.177 local terms energy: -133.089062 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -32.511 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -367.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.898647 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -98.435 Base-Backbone interact. energy: 1.911 local terms energy: -132.977519 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -399.417816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.306598 (E_RNA) where: Base-Base interactions energy: -272.607 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.003 local terms energy: -127.696377 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -335.051096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.051096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390459 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.826 local terms energy: -117.219703 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -20.072 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -322.440075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.440075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389243 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -101.723 Base-Backbone interact. energy: -0.404 local terms energy: -110.711416 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -18.873 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -300.512175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895278 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -87.804 Base-Backbone interact. energy: 1.089 local terms energy: -100.331892 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -20.575 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -300.838053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.838053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.890198 (E_RNA) where: Base-Base interactions energy: -183.039 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.645 local terms energy: -121.205997 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 4.052 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -461.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204995 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -122.730 Base-Backbone interact. energy: -2.071 local terms energy: -134.561700 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -29.673 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -436.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.181212 (E_RNA) where: Base-Base interactions energy: -290.968 where: short stacking energy: -129.689 Base-Backbone interact. energy: -1.257 local terms energy: -151.957042 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -420.882070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660665 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.395 local terms energy: -149.783679 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -381.804830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.779537 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.048 local terms energy: -138.703045 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 9.975 (S_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: 255 Temperature: 1.100000 Total energy: -358.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504477 (E_RNA) where: Base-Base interactions energy: -227.702 where: short stacking energy: -92.995 Base-Backbone interact. energy: -1.055 local terms energy: -130.747433 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -23.356 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -326.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.162965 (E_RNA) where: Base-Base interactions energy: -227.246 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.459 local terms energy: -103.458218 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -380.086003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.086003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399086 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -101.497 Base-Backbone interact. energy: 0.505 local terms energy: -127.025431 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 2.313 (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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -328.883567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.883567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005744 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -89.518 Base-Backbone interact. energy: -1.572 local terms energy: -97.792835 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -326.476372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.476372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.167726 (E_RNA) where: Base-Base interactions energy: -222.569 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.220 local terms energy: -107.379145 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 3.691 (S_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: 255 Temperature: 1.350000 Total energy: -293.582410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.672649 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.599 local terms energy: -111.737468 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -468.315509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.821583 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -137.744 Base-Backbone interact. energy: -1.549 local terms energy: -136.095702 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -450.629716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.629716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.037292 (E_RNA) where: Base-Base interactions energy: -316.673 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.845 local terms energy: -137.519860 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -405.919712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.919712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.398850 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -117.596 Base-Backbone interact. energy: -1.619 local terms energy: -141.429650 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -29.379 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -375.434339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459402 (E_RNA) where: Base-Base interactions energy: -251.457 where: short stacking energy: -96.326 Base-Backbone interact. energy: 5.727 local terms energy: -130.728629 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -384.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.776749 (E_RNA) where: Base-Base interactions energy: -263.521 where: short stacking energy: -115.015 Base-Backbone interact. energy: 5.254 local terms energy: -127.509821 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -340.196724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.196724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159607 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.506 local terms energy: -138.665507 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -376.447324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.447324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542624 (E_RNA) where: Base-Base interactions energy: -276.697 where: short stacking energy: -109.266 Base-Backbone interact. energy: 3.687 local terms energy: -105.532674 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -316.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.080116 (E_RNA) where: Base-Base interactions energy: -227.663 where: short stacking energy: -96.892 Base-Backbone interact. energy: -1.202 local terms energy: -95.215253 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -306.420079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.420079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468974 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -90.862 Base-Backbone interact. energy: 0.790 local terms energy: -107.167104 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -291.157443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.157443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.790545 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -87.674 Base-Backbone interact. energy: -1.356 local terms energy: -93.235909 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -470.226675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782285 (E_RNA) where: Base-Base interactions energy: -328.420 where: short stacking energy: -115.996 Base-Backbone interact. energy: -1.146 local terms energy: -141.216647 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -27.861 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -437.645948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.645948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.891839 (E_RNA) where: Base-Base interactions energy: -309.306 where: short stacking energy: -126.723 Base-Backbone interact. energy: 8.445 local terms energy: -137.031064 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.938 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -426.188983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.188983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.767371 (E_RNA) where: Base-Base interactions energy: -283.807 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.148 local terms energy: -148.812766 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -390.640524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837525 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -116.689 Base-Backbone interact. energy: 0.473 local terms energy: -133.043306 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -23.738 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -371.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709643 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -113.648 Base-Backbone interact. energy: 7.962 local terms energy: -122.357575 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -31.321 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -378.701791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.701791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426664 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -112.813 Base-Backbone interact. energy: 4.943 local terms energy: -125.110542 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -21.096 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -375.584472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.584472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270535 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -112.887 Base-Backbone interact. energy: 0.633 local terms energy: -121.778179 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -345.741162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.741162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896223 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.304 local terms energy: -111.276144 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -301.528778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.528778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.103737 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -81.816 Base-Backbone interact. energy: -1.176 local terms energy: -108.668750 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -14.686 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -288.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.693935 (E_RNA) where: Base-Base interactions energy: -189.023 where: short stacking energy: -72.871 Base-Backbone interact. energy: -1.345 local terms energy: -98.325919 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -11.699 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -461.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.620013 (E_RNA) where: Base-Base interactions energy: -324.197 where: short stacking energy: -126.384 Base-Backbone interact. energy: -3.475 local terms energy: -133.948400 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -449.618345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.746989 (E_RNA) where: Base-Base interactions energy: -302.804 where: short stacking energy: -118.442 Base-Backbone interact. energy: 5.856 local terms energy: -152.798704 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -34.112 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -417.717671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.416829 (E_RNA) where: Base-Base interactions energy: -289.723 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.192 local terms energy: -133.502543 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -29.396 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -390.995008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.995008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989939 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.883 local terms energy: -137.198967 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -28.802 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -373.702705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.702705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134991 (E_RNA) where: Base-Base interactions energy: -253.511 where: short stacking energy: -92.512 Base-Backbone interact. energy: -0.284 local terms energy: -124.339572 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 4.432 (S_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: 258 Temperature: 1.150000 Total energy: -331.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.371292 (E_RNA) where: Base-Base interactions energy: -215.933 where: short stacking energy: -95.267 Base-Backbone interact. energy: -1.700 local terms energy: -118.737673 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -353.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.708671 (E_RNA) where: Base-Base interactions energy: -233.698 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.990 local terms energy: -124.021162 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 4.821 (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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -324.730618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.730618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.986697 (E_RNA) where: Base-Base interactions energy: -202.539 where: short stacking energy: -93.456 Base-Backbone interact. energy: -1.353 local terms energy: -127.095138 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 6.256 (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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -319.160732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.160732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.402024 (E_RNA) where: Base-Base interactions energy: -207.204 where: short stacking energy: -82.658 Base-Backbone interact. energy: -1.864 local terms energy: -114.333712 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -20.288 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: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -298.734287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.734287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.950980 (E_RNA) where: Base-Base interactions energy: -187.276 where: short stacking energy: -80.975 Base-Backbone interact. energy: 0.657 local terms energy: -113.332359 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -470.962601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.962601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.357116 (E_RNA) where: Base-Base interactions energy: -321.909 where: short stacking energy: -120.823 Base-Backbone interact. energy: -3.464 local terms energy: -145.983732 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -452.584818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.088956 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -129.015 Base-Backbone interact. energy: 6.096 local terms energy: -134.671412 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -30.500 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -430.317348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.317348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.346645 (E_RNA) where: Base-Base interactions energy: -289.492 where: short stacking energy: -129.491 Base-Backbone interact. energy: -1.147 local terms energy: -143.707876 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -35.482 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -402.671072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.671072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.738548 (E_RNA) where: Base-Base interactions energy: -276.013 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.354 local terms energy: -126.371407 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -368.155386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.640725 (E_RNA) where: Base-Base interactions energy: -256.244 where: short stacking energy: -103.999 Base-Backbone interact. energy: -1.110 local terms energy: -111.287425 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -18.616 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -350.776179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.776179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.244677 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.666 local terms energy: -127.318651 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 4.468 (S_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: 259 Temperature: 1.200000 Total energy: -336.498245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.498245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.081824 (E_RNA) where: Base-Base interactions energy: -218.393 where: short stacking energy: -75.623 Base-Backbone interact. energy: 1.044 local terms energy: -119.733508 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -341.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.781396 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -96.672 Base-Backbone interact. energy: -0.365 local terms energy: -123.448841 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -315.390766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.771293 (E_RNA) where: Base-Base interactions energy: -214.002 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.985 local terms energy: -104.784553 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -295.152572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.938873 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -83.333 Base-Backbone interact. energy: -1.679 local terms energy: -101.060662 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -469.646393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.646393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112698 (E_RNA) where: Base-Base interactions energy: -316.685 where: short stacking energy: -128.313 Base-Backbone interact. energy: -4.656 local terms energy: -148.771870 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -457.211467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.211467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.422162 (E_RNA) where: Base-Base interactions energy: -323.286 where: short stacking energy: -136.138 Base-Backbone interact. energy: -1.694 local terms energy: -133.441945 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -417.538508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.538508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.649465 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -99.869 Base-Backbone interact. energy: -1.975 local terms energy: -128.155291 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -403.872641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.872641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.873811 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -116.674 Base-Backbone interact. energy: 2.161 local terms energy: -139.705928 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -351.059801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943125 (E_RNA) where: Base-Base interactions energy: -233.510 where: short stacking energy: -99.473 Base-Backbone interact. energy: -1.303 local terms energy: -118.130355 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -350.977735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.977735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915131 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.219 local terms energy: -115.435886 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -18.787 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -321.199581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.199581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.185718 (E_RNA) where: Base-Base interactions energy: -217.061 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.481 local terms energy: -109.643877 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -332.352418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.352418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.791918 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.708 local terms energy: -121.366099 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -17.349 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -304.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.061900 (E_RNA) where: Base-Base interactions energy: -202.672 where: short stacking energy: -66.083 Base-Backbone interact. energy: 1.079 local terms energy: -107.469239 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -305.448398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.448398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509223 (E_RNA) where: Base-Base interactions energy: -216.253 where: short stacking energy: -93.108 Base-Backbone interact. energy: 2.364 local terms energy: -101.619371 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -475.437184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.437184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.914082 (E_RNA) where: Base-Base interactions energy: -322.465 where: short stacking energy: -132.248 Base-Backbone interact. energy: -1.779 local terms energy: -151.670304 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.058 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -462.259145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.683382 (E_RNA) where: Base-Base interactions energy: -321.662 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.898 local terms energy: -142.122891 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -424.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.371189 (E_RNA) where: Base-Base interactions energy: -292.057 where: short stacking energy: -121.603 Base-Backbone interact. energy: 0.175 local terms energy: -133.488795 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -384.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050260 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.008 local terms energy: -135.619082 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -30.798 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -383.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562905 (E_RNA) where: Base-Base interactions energy: -257.371 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.550 local terms energy: -131.642314 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -346.616800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.868706 (E_RNA) where: Base-Base interactions energy: -228.566 where: short stacking energy: -85.004 Base-Backbone interact. energy: 5.383 local terms energy: -123.685833 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -16.365 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: 261 Temperature: 1.200000 Total energy: -321.429100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.429100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850633 (E_RNA) where: Base-Base interactions energy: -207.828 where: short stacking energy: -73.348 Base-Backbone interact. energy: 3.323 local terms energy: -117.345661 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -10.635 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -319.972037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.972037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402291 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -86.671 Base-Backbone interact. energy: -1.759 local terms energy: -115.953371 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -15.026 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -312.155820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.155820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361680 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -88.491 Base-Backbone interact. energy: -1.328 local terms energy: -94.404023 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -297.775525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.241396 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -90.186 Base-Backbone interact. energy: 1.216 local terms energy: -106.823518 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -471.882900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310847 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.283 local terms energy: -149.156467 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -468.726792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.901189 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -125.193 Base-Backbone interact. energy: -1.711 local terms energy: -146.876836 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -416.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.563957 (E_RNA) where: Base-Base interactions energy: -280.581 where: short stacking energy: -137.628 Base-Backbone interact. energy: -1.826 local terms energy: -142.156422 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 8.407 (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: 262 Temperature: 1.050000 Total energy: -411.923934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.923934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367069 (E_RNA) where: Base-Base interactions energy: -282.897 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.792 local terms energy: -128.677985 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -30.732 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -374.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327365 (E_RNA) where: Base-Base interactions energy: -244.829 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.744 local terms energy: -129.753441 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -371.582710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.452353 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -107.711 Base-Backbone interact. energy: 0.641 local terms energy: -125.299648 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -23.575 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -358.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.186754 (E_RNA) where: Base-Base interactions energy: -241.409 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.756 local terms energy: -118.021807 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 1.939 (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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -331.869037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.815642 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.645 local terms energy: -115.590231 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -300.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.972750 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -74.208 Base-Backbone interact. energy: 0.626 local terms energy: -110.287655 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 1.304 (S_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: 262 Temperature: 1.350000 Total energy: -297.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.551747 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -92.952 Base-Backbone interact. energy: -1.300 local terms energy: -114.999895 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 8.979 (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: 263 Temperature: 0.900000 Total energy: -463.602181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340641 (E_RNA) where: Base-Base interactions energy: -323.638 where: short stacking energy: -135.873 Base-Backbone interact. energy: 4.474 local terms energy: -147.177322 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -457.355327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.355327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.777212 (E_RNA) where: Base-Base interactions energy: -325.032 where: short stacking energy: -130.225 Base-Backbone interact. energy: 2.776 local terms energy: -135.521264 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -28.748 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -410.480164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.480164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.770888 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.659 local terms energy: -152.965575 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 5.291 (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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -400.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.364452 (E_RNA) where: Base-Base interactions energy: -277.355 where: short stacking energy: -114.873 Base-Backbone interact. energy: 2.282 local terms energy: -126.292272 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -30.125 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -414.418560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.418560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.795249 (E_RNA) where: Base-Base interactions energy: -281.094 where: short stacking energy: -101.502 Base-Backbone interact. energy: 0.197 local terms energy: -133.897627 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -327.495657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.340798 (E_RNA) where: Base-Base interactions energy: -223.119 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.235 local terms energy: -104.986818 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -337.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.978942 (E_RNA) where: Base-Base interactions energy: -225.439 where: short stacking energy: -100.570 Base-Backbone interact. energy: 0.247 local terms energy: -115.786942 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -324.734969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.734969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.013572 (E_RNA) where: Base-Base interactions energy: -228.449 where: short stacking energy: -95.401 Base-Backbone interact. energy: -2.199 local terms energy: -97.365496 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.305 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -306.721089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.721089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.320774 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.946 local terms energy: -106.911553 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -11.252 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -302.661075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.661075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.540612 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.296 local terms energy: -100.350676 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -466.216637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353433 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.744 local terms energy: -152.499319 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.339 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -458.088191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.824772 (E_RNA) where: Base-Base interactions energy: -318.872 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.997 local terms energy: -139.956123 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.922 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -412.628134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.628134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.699353 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -127.919 Base-Backbone interact. energy: -1.288 local terms energy: -131.799612 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -390.280110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463891 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -99.001 Base-Backbone interact. energy: -1.387 local terms energy: -136.504971 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -28.016 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -404.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.705411 (E_RNA) where: Base-Base interactions energy: -273.540 where: short stacking energy: -101.152 Base-Backbone interact. energy: 0.867 local terms energy: -133.032346 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -335.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272812 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -101.729 Base-Backbone interact. energy: 0.360 local terms energy: -104.870777 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -330.807763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.807763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595315 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -93.962 Base-Backbone interact. energy: 3.738 local terms energy: -117.988016 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -23.112 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -312.563653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.563653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085458 (E_RNA) where: Base-Base interactions energy: -201.809 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.031 local terms energy: -117.245601 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -295.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.656257 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -73.730 Base-Backbone interact. energy: -2.272 local terms energy: -103.166607 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 3.528 (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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -293.135951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.135951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.469175 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -81.012 Base-Backbone interact. energy: -1.063 local terms energy: -107.817735 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -16.986 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -480.418464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576268 (E_RNA) where: Base-Base interactions energy: -331.622 where: short stacking energy: -133.754 Base-Backbone interact. energy: -0.815 local terms energy: -148.139302 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -437.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.098422 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.844 local terms energy: -140.789594 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.862 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -399.305384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.729383 (E_RNA) where: Base-Base interactions energy: -261.372 where: short stacking energy: -105.639 Base-Backbone interact. energy: -1.620 local terms energy: -144.737791 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -384.479399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.836935 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -121.255 Base-Backbone interact. energy: -1.362 local terms energy: -113.563433 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -31.449 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -377.972756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.972756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145918 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.455 local terms energy: -125.840021 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -351.083481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.083481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758542 (E_RNA) where: Base-Base interactions energy: -239.072 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.721 local terms energy: -118.966469 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -326.266102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.371011 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -93.022 Base-Backbone interact. energy: 1.496 local terms energy: -127.666433 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 4.105 (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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -332.731475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.731475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.742072 (E_RNA) where: Base-Base interactions energy: -208.193 where: short stacking energy: -85.138 Base-Backbone interact. energy: 0.739 local terms energy: -129.287934 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -23.896 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -319.321499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.321499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.541183 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -95.063 Base-Backbone interact. energy: -0.967 local terms energy: -108.096840 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -289.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.310862 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -65.689 Base-Backbone interact. energy: -1.755 local terms energy: -103.538573 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -14.093 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -485.012996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080508 (E_RNA) where: Base-Base interactions energy: -336.106 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.708 local terms energy: -149.682740 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -457.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.661563 (E_RNA) where: Base-Base interactions energy: -324.217 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.081 local terms energy: -133.364097 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -412.584505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.584505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.515342 (E_RNA) where: Base-Base interactions energy: -279.345 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.800 local terms energy: -139.369462 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.414 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -394.864402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.864402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.964333 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -111.538 Base-Backbone interact. energy: -1.316 local terms energy: -145.115439 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -353.862977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.737798 (E_RNA) where: Base-Base interactions energy: -228.206 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.938 local terms energy: -129.593884 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -388.164904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.330056 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -118.874 Base-Backbone interact. energy: -1.417 local terms energy: -132.342054 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -34.791 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -331.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.985226 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -99.474 Base-Backbone interact. energy: 0.080 local terms energy: -103.811408 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -335.582026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.582026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426320 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -89.639 Base-Backbone interact. energy: -1.787 local terms energy: -126.836722 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 3.844 (S_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: 266 Temperature: 1.300000 Total energy: -311.736102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.736102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.069723 (E_RNA) where: Base-Base interactions energy: -195.893 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.959 local terms energy: -118.217791 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 3.334 (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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -288.273795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.273795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.365945 (E_RNA) where: Base-Base interactions energy: -193.599 where: short stacking energy: -82.773 Base-Backbone interact. energy: 1.359 local terms energy: -103.125699 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -474.647067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.647067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.018085 (E_RNA) where: Base-Base interactions energy: -328.812 where: short stacking energy: -130.566 Base-Backbone interact. energy: -1.140 local terms energy: -145.066019 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -447.083304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.083304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.269067 (E_RNA) where: Base-Base interactions energy: -315.092 where: short stacking energy: -123.807 Base-Backbone interact. energy: 1.251 local terms energy: -133.428158 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -402.867878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.867878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996594 (E_RNA) where: Base-Base interactions energy: -271.196 where: short stacking energy: -101.596 Base-Backbone interact. energy: -2.062 local terms energy: -129.738285 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -386.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.478865 (E_RNA) where: Base-Base interactions energy: -258.293 where: short stacking energy: -114.776 Base-Backbone interact. energy: -1.362 local terms energy: -132.824057 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -26.977 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -344.634250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.634250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.113763 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -102.241 Base-Backbone interact. energy: -1.429 local terms energy: -112.638052 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -19.550 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -356.581548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.581548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435177 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -101.168 Base-Backbone interact. energy: -1.215 local terms energy: -122.293388 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 3.854 (S_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: 267 Temperature: 1.200000 Total energy: -338.888747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.888747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791193 (E_RNA) where: Base-Base interactions energy: -225.338 where: short stacking energy: -102.789 Base-Backbone interact. energy: -3.685 local terms energy: -111.768035 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -312.017827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.017827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.357957 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.393 local terms energy: -114.792061 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 7.340 (S_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: 267 Temperature: 1.300000 Total energy: -329.433367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.433367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870614 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -102.017 Base-Backbone interact. energy: -1.182 local terms energy: -106.522704 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -23.865 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -310.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.976561 (E_RNA) where: Base-Base interactions energy: -206.445 where: short stacking energy: -84.727 Base-Backbone interact. energy: 1.042 local terms energy: -113.573049 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -455.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.045506 (E_RNA) where: Base-Base interactions energy: -313.997 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.457 local terms energy: -141.591381 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.865 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -461.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100367 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.893 local terms energy: -145.817836 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -411.760239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.457407 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -129.605 Base-Backbone interact. energy: -1.908 local terms energy: -146.075332 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -373.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552210 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.371 local terms energy: -127.511432 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -30.139 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -401.329793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.127297 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.661 local terms energy: -133.122569 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -30.472 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -341.686349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.686349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297819 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.353 local terms energy: -125.661968 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.305 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: 268 Temperature: 1.200000 Total energy: -344.081739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.081739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349010 (E_RNA) where: Base-Base interactions energy: -218.393 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.912 local terms energy: -131.044100 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -24.101 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -323.913089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.913089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.279406 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.171 local terms energy: -121.843593 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -18.997 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -294.339668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.339668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.042516 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.071 local terms energy: -112.169375 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -14.236 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -310.985242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.985242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.488318 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -73.910 Base-Backbone interact. energy: 0.474 local terms energy: -120.028978 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -18.692 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: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -457.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.262140 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.195 local terms energy: -145.207301 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -448.915309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.915309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103667 (E_RNA) where: Base-Base interactions energy: -317.509 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.447 local terms energy: -131.147387 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -415.808678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.808678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.256292 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -116.566 Base-Backbone interact. energy: 0.017 local terms energy: -136.256471 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -27.754 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -399.186499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.924852 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -114.384 Base-Backbone interact. energy: 0.170 local terms energy: -136.776419 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -28.053 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -391.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.935087 (E_RNA) where: Base-Base interactions energy: -257.392 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.023 local terms energy: -139.519736 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -369.953177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.953177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.470185 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -105.858 Base-Backbone interact. energy: -1.390 local terms energy: -116.895244 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -20.264 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -341.654428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.654428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.540634 (E_RNA) where: Base-Base interactions energy: -230.417 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.968 local terms energy: -114.156326 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 3.886 (S_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: 269 Temperature: 1.250000 Total energy: -330.845239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.015329 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -88.314 Base-Backbone interact. energy: -1.864 local terms energy: -116.898866 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 7.170 (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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -300.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569039 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.279 local terms energy: -102.855313 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -287.888894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.888894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.042310 (E_RNA) where: Base-Base interactions energy: -169.407 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.204 local terms energy: -120.431106 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -21.922 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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -461.697711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103624 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.976 local terms energy: -140.998036 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -454.614570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070101 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.763 local terms energy: -135.068282 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -37.066 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -433.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.014833 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.309 local terms energy: -129.941152 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -386.980843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023383 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -112.011 Base-Backbone interact. energy: 0.198 local terms energy: -132.381485 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 10.043 (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: 270 Temperature: 1.100000 Total energy: -405.315835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.315835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.644277 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.087 local terms energy: -142.678603 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -358.867996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.867996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.119031 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.761 local terms energy: -114.574143 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -24.419 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -332.618403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.257299 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.508 local terms energy: -118.127608 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 7.639 (S_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: 270 Temperature: 1.250000 Total energy: -300.290759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.290759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.786776 (E_RNA) where: Base-Base interactions energy: -193.100 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.125 local terms energy: -113.561960 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -18.425 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -312.143357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.143357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589655 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -84.569 Base-Backbone interact. energy: 0.327 local terms energy: -113.131024 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -288.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384883 (E_RNA) where: Base-Base interactions energy: -192.705 where: short stacking energy: -75.941 Base-Backbone interact. energy: 1.066 local terms energy: -98.746125 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 2.327 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -442.828564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.159668 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -112.998 Base-Backbone interact. energy: -2.076 local terms energy: -144.943894 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -30.307 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -458.781942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.980476 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.028 local terms energy: -141.834945 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -36.281 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -399.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.925874 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -122.805 Base-Backbone interact. energy: -1.151 local terms energy: -131.757503 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -30.583 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -386.999019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.999019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384667 (E_RNA) where: Base-Base interactions energy: -258.232 where: short stacking energy: -107.998 Base-Backbone interact. energy: -1.454 local terms energy: -130.699347 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -400.475605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.475605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158142 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.507 local terms energy: -135.241164 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -27.670 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -375.985035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.985035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159846 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.172 local terms energy: -120.552964 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -329.654131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.654131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.176548 (E_RNA) where: Base-Base interactions energy: -219.516 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.798 local terms energy: -112.862226 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -15.565 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -338.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557651 (E_RNA) where: Base-Base interactions energy: -217.328 where: short stacking energy: -98.071 Base-Backbone interact. energy: -1.696 local terms energy: -120.533505 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.291 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -302.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.004920 (E_RNA) where: Base-Base interactions energy: -193.250 where: short stacking energy: -66.296 Base-Backbone interact. energy: 1.525 local terms energy: -118.280152 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -294.360986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.360986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.342346 (E_RNA) where: Base-Base interactions energy: -191.462 where: short stacking energy: -86.578 Base-Backbone interact. energy: 0.071 local terms energy: -109.950606 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -468.555054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.700108 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -128.431 Base-Backbone interact. energy: -1.095 local terms energy: -145.004256 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.716 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -445.125677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.125677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789568 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.694 local terms energy: -141.257590 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -400.948764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.948764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.928835 (E_RNA) where: Base-Base interactions energy: -267.640 where: short stacking energy: -123.265 Base-Backbone interact. energy: -2.464 local terms energy: -136.825020 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -363.270301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.270301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.733371 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -102.508 Base-Backbone interact. energy: -0.056 local terms energy: -123.205706 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 1.463 (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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -377.614042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.614042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317348 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.522 local terms energy: -131.046588 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -358.179840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.179840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.439664 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -106.189 Base-Backbone interact. energy: 2.771 local terms energy: -117.252236 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -321.131778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.131778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.863906 (E_RNA) where: Base-Base interactions energy: -214.146 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.933 local terms energy: -106.784856 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -320.867994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.867994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.677881 (E_RNA) where: Base-Base interactions energy: -211.529 where: short stacking energy: -89.541 Base-Backbone interact. energy: 0.296 local terms energy: -116.445135 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 6.810 (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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -308.009920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.757497 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.296 local terms energy: -109.022141 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -18.967 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -292.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494883 (E_RNA) where: Base-Base interactions energy: -201.918 where: short stacking energy: -75.838 Base-Backbone interact. energy: -1.215 local terms energy: -90.361633 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -478.253062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852620 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.608 local terms energy: -154.521517 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -41.330 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -447.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048659 (E_RNA) where: Base-Base interactions energy: -308.594 where: short stacking energy: -123.496 Base-Backbone interact. energy: -2.281 local terms energy: -137.174124 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -37.465 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: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -397.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.857414 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.938 local terms energy: -137.948105 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -390.012244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773735 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.237 local terms energy: -132.359740 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.008 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -367.911377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.911377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203034 (E_RNA) where: Base-Base interactions energy: -240.032 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.435 local terms energy: -127.735393 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -352.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231546 (E_RNA) where: Base-Base interactions energy: -233.865 where: short stacking energy: -100.972 Base-Backbone interact. energy: -1.140 local terms energy: -122.226367 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -357.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893632 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -102.927 Base-Backbone interact. energy: -1.346 local terms energy: -126.292807 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -328.269855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.269855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.450495 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.837 local terms energy: -97.650048 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -10.710 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -288.370750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858628 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.602 local terms energy: -107.974577 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -298.827849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.827849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.611407 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -85.783 Base-Backbone interact. energy: -0.211 local terms energy: -110.159351 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -455.563234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.563234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.046502 (E_RNA) where: Base-Base interactions energy: -315.552 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.856 local terms energy: -139.638045 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -465.222235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.222235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677545 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -124.549 Base-Backbone interact. energy: -1.476 local terms energy: -152.407849 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -40.349 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -409.373603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.373603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.376559 (E_RNA) where: Base-Base interactions energy: -265.891 where: short stacking energy: -135.514 Base-Backbone interact. energy: -1.301 local terms energy: -149.184646 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -391.717925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355657 (E_RNA) where: Base-Base interactions energy: -265.397 where: short stacking energy: -115.816 Base-Backbone interact. energy: -2.060 local terms energy: -124.898265 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -375.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455327 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -115.297 Base-Backbone interact. energy: 7.071 local terms energy: -140.850724 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -32.026 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -349.575649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.575649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.060691 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.848 local terms energy: -127.004131 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -342.088474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.088474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414484 (E_RNA) where: Base-Base interactions energy: -230.171 where: short stacking energy: -102.868 Base-Backbone interact. energy: 0.025 local terms energy: -115.268544 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 3.326 (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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -325.202509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.711629 (E_RNA) where: Base-Base interactions energy: -214.124 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.120 local terms energy: -112.467999 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 1.509 (S_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: 274 Temperature: 1.300000 Total energy: -309.287561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.287561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.268591 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.979 local terms energy: -112.632321 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.266 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -285.759659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.322367 (E_RNA) where: Base-Base interactions energy: -187.319 where: short stacking energy: -72.985 Base-Backbone interact. energy: 1.528 local terms energy: -100.530895 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -471.691192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.691192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.932113 (E_RNA) where: Base-Base interactions energy: -336.930 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.615 local terms energy: -134.387297 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -461.036792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.036792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.394975 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -134.144 Base-Backbone interact. energy: 0.658 local terms energy: -143.738197 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -411.264059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.264059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.786706 (E_RNA) where: Base-Base interactions energy: -290.079 where: short stacking energy: -121.173 Base-Backbone interact. energy: -1.244 local terms energy: -126.463435 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -30.283 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -388.614180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.614180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089547 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.237 local terms energy: -125.178802 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -370.973821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348282 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.266 local terms energy: -130.337263 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -364.290611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.290611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622067 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -99.461 Base-Backbone interact. energy: 1.042 local terms energy: -114.988743 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -346.915277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.372321 (E_RNA) where: Base-Base interactions energy: -228.068 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.811 local terms energy: -120.493688 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -26.413 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -308.367710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.367710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.079618 (E_RNA) where: Base-Base interactions energy: -202.087 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.728 local terms energy: -108.265166 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -17.847 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -288.901793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639729 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.989 local terms energy: -98.577811 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -314.295155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.224200 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -90.097 Base-Backbone interact. energy: 1.494 local terms energy: -104.473820 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -470.763415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.763415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.914255 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.959 local terms energy: -146.174105 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -454.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391375 (E_RNA) where: Base-Base interactions energy: -316.299 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.867 local terms energy: -142.225610 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -396.782264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.655033 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.960 local terms energy: -142.481872 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -33.756 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -414.405045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.405045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.291613 (E_RNA) where: Base-Base interactions energy: -284.969 where: short stacking energy: -125.120 Base-Backbone interact. energy: -1.659 local terms energy: -134.663427 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 6.887 (S_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: 276 Temperature: 1.100000 Total energy: -353.953019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.953019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.482195 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -98.035 Base-Backbone interact. energy: -1.333 local terms energy: -135.963457 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -25.056 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -382.341928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.341928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646274 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.996 local terms energy: -131.488119 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -332.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824300 (E_RNA) where: Base-Base interactions energy: -225.090 where: short stacking energy: -104.254 Base-Backbone interact. energy: -1.696 local terms energy: -113.038468 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 7.315 (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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -347.379610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.379610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.122751 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -96.552 Base-Backbone interact. energy: -1.699 local terms energy: -118.935414 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -306.174531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.174531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.866946 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -80.358 Base-Backbone interact. energy: 2.115 local terms energy: -110.539400 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -300.207630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.207630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.989093 (E_RNA) where: Base-Base interactions energy: -204.047 where: short stacking energy: -74.895 Base-Backbone interact. energy: 1.175 local terms energy: -104.117491 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -476.875789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.875789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064147 (E_RNA) where: Base-Base interactions energy: -337.986 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.403 local terms energy: -138.674604 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -438.964368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.964368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.366800 (E_RNA) where: Base-Base interactions energy: -304.996 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.693 local terms energy: -140.677689 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -403.852250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.852250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.461176 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.772 local terms energy: -139.975116 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -358.502942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.502942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448363 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.582 local terms energy: -134.201015 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 2.945 (S_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: 277 Temperature: 1.100000 Total energy: -376.430469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939981 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.456 local terms energy: -120.473815 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -28.751 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -346.141744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.141744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.545392 (E_RNA) where: Base-Base interactions energy: -233.215 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.656 local terms energy: -119.673905 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -321.482142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.482142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.025768 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -97.887 Base-Backbone interact. energy: 1.322 local terms energy: -133.897443 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 11.544 (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: 277 Temperature: 1.250000 Total energy: -339.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.348761 (E_RNA) where: Base-Base interactions energy: -243.080 where: short stacking energy: -97.156 Base-Backbone interact. energy: 3.871 local terms energy: -107.139837 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -20.332 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -294.201303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.360536 (E_RNA) where: Base-Base interactions energy: -203.148 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.109 local terms energy: -94.103132 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 3.159 (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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -308.818234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.818234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.705765 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.643 local terms energy: -85.839109 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -22.152 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: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -449.629127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.108523 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -111.358 Base-Backbone interact. energy: -1.008 local terms energy: -141.665533 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -25.714 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -456.731693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318234 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -135.536 Base-Backbone interact. energy: -1.496 local terms energy: -139.795680 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -425.398398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.398398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.886502 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.259 local terms energy: -145.155052 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -400.790092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.790092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.116300 (E_RNA) where: Base-Base interactions energy: -274.588 where: short stacking energy: -111.567 Base-Backbone interact. energy: -2.462 local terms energy: -132.066529 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -376.640884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239904 (E_RNA) where: Base-Base interactions energy: -244.502 where: short stacking energy: -110.247 Base-Backbone interact. energy: 0.805 local terms energy: -137.543028 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -29.415 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -337.523831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.523831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934503 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -93.794 Base-Backbone interact. energy: -1.336 local terms energy: -103.737405 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -345.045662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.045662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.494023 (E_RNA) where: Base-Base interactions energy: -233.562 where: short stacking energy: -94.601 Base-Backbone interact. energy: 3.625 local terms energy: -122.557294 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -315.103304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.103304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.682248 (E_RNA) where: Base-Base interactions energy: -211.263 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.524 local terms energy: -110.895182 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 7.579 (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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -323.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.791341 (E_RNA) where: Base-Base interactions energy: -211.992 where: short stacking energy: -90.863 Base-Backbone interact. energy: -2.115 local terms energy: -111.684139 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -314.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.327636 (E_RNA) where: Base-Base interactions energy: -225.657 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.821 local terms energy: -88.850368 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -465.948728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262421 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -133.070 Base-Backbone interact. energy: -0.607 local terms energy: -139.898621 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -37.793 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -425.785067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.785067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.421676 (E_RNA) where: Base-Base interactions energy: -274.633 where: short stacking energy: -113.696 Base-Backbone interact. energy: -2.243 local terms energy: -152.545754 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -29.629 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -435.766831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423062 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -126.454 Base-Backbone interact. energy: -1.079 local terms energy: -130.734250 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -26.631 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -382.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087692 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.899 local terms energy: -125.340810 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -358.601019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.848202 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -103.509 Base-Backbone interact. energy: -0.968 local terms energy: -116.617252 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -346.227433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609759 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -102.525 Base-Backbone interact. energy: -1.135 local terms energy: -123.788978 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -15.100 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -346.414663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.414663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.843951 (E_RNA) where: Base-Base interactions energy: -226.535 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.925 local terms energy: -123.384212 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -339.163579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.163579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610003 (E_RNA) where: Base-Base interactions energy: -221.779 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.357 local terms energy: -121.473392 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -297.729006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.729006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.378230 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.866 local terms energy: -101.375823 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -319.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.450992 (E_RNA) where: Base-Base interactions energy: -213.529 where: short stacking energy: -87.046 Base-Backbone interact. energy: 0.390 local terms energy: -107.312092 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -464.444568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.444568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.523748 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -127.996 Base-Backbone interact. energy: -1.383 local terms energy: -149.871388 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -441.468713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001474 (E_RNA) where: Base-Base interactions energy: -294.857 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.598 local terms energy: -151.546688 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -386.864433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.967379 (E_RNA) where: Base-Base interactions energy: -271.099 where: short stacking energy: -113.981 Base-Backbone interact. energy: -2.204 local terms energy: -120.664045 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -431.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.640882 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -129.607 Base-Backbone interact. energy: -1.334 local terms energy: -127.824119 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -394.123860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.732695 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.704 local terms energy: -145.431752 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -341.972553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.972553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.638657 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -93.601 Base-Backbone interact. energy: -1.066 local terms energy: -123.819063 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -20.684 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -352.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000694 (E_RNA) where: Base-Base interactions energy: -230.190 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.877 local terms energy: -124.933825 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -312.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.612411 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.849 local terms energy: -120.268968 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 7.493 (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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -307.303021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.252408 (E_RNA) where: Base-Base interactions energy: -206.348 where: short stacking energy: -88.078 Base-Backbone interact. energy: -1.558 local terms energy: -108.346707 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 8.949 (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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -290.057545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.057545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.798025 (E_RNA) where: Base-Base interactions energy: -201.993 where: short stacking energy: -94.901 Base-Backbone interact. energy: -1.586 local terms energy: -92.218946 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -18.095 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -460.014811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.014811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296105 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.674 local terms energy: -136.238029 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -443.155202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.441424 (E_RNA) where: Base-Base interactions energy: -296.812 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.158 local terms energy: -151.471379 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -398.830221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.830221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.638449 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -115.792 Base-Backbone interact. energy: 0.431 local terms energy: -136.274817 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -30.004 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -389.365988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.220784 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.645 local terms energy: -130.516872 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -28.271 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -422.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906540 (E_RNA) where: Base-Base interactions energy: -295.169 where: short stacking energy: -123.736 Base-Backbone interact. energy: -1.266 local terms energy: -127.471601 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -22.578 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -347.565532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.565532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.115457 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.560 local terms energy: -119.030991 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -326.614515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.571932 (E_RNA) where: Base-Base interactions energy: -217.170 where: short stacking energy: -89.020 Base-Backbone interact. energy: -1.362 local terms energy: -112.039585 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -336.320935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.320935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953526 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -90.289 Base-Backbone interact. energy: 4.548 local terms energy: -125.976988 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -291.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.843327 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -83.354 Base-Backbone interact. energy: 1.502 local terms energy: -103.833881 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -289.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405805 (E_RNA) where: Base-Base interactions energy: -186.809 where: short stacking energy: -67.312 Base-Backbone interact. energy: 2.376 local terms energy: -104.972951 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -470.560352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.560352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581043 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -124.122 Base-Backbone interact. energy: -2.579 local terms energy: -139.532446 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -432.374017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.374017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427238 (E_RNA) where: Base-Base interactions energy: -294.285 where: short stacking energy: -125.063 Base-Backbone interact. energy: 0.460 local terms energy: -144.601758 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -408.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.239498 (E_RNA) where: Base-Base interactions energy: -271.214 where: short stacking energy: -119.797 Base-Backbone interact. energy: -1.446 local terms energy: -143.579386 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 7.595 (S_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: 282 Temperature: 1.050000 Total energy: -358.480359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.480359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972705 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -106.637 Base-Backbone interact. energy: -1.725 local terms energy: -132.359232 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -24.502 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -408.908056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145963 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.727 local terms energy: -120.975299 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 3.238 (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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -359.681436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.284182 (E_RNA) where: Base-Base interactions energy: -253.690 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.770 local terms energy: -110.823541 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -381.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.980404 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.945 local terms energy: -130.475752 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 8.408 (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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -329.514900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157838 (E_RNA) where: Base-Base interactions energy: -221.094 where: short stacking energy: -87.975 Base-Backbone interact. energy: 0.286 local terms energy: -115.349787 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -317.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.403498 (E_RNA) where: Base-Base interactions energy: -214.125 where: short stacking energy: -87.497 Base-Backbone interact. energy: -0.359 local terms energy: -103.919049 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -266.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.101677 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.100 local terms energy: -87.110907 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -10.545 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -463.631651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.631651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952939 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -124.201 Base-Backbone interact. energy: -2.645 local terms energy: -144.774347 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -431.532388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.183712 (E_RNA) where: Base-Base interactions energy: -291.720 where: short stacking energy: -128.932 Base-Backbone interact. energy: -2.633 local terms energy: -138.831145 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 1.651 (S_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: 283 Temperature: 1.000000 Total energy: -432.319639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228216 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -121.834 Base-Backbone interact. energy: -1.026 local terms energy: -139.365192 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -32.876 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -390.718624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.718624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067005 (E_RNA) where: Base-Base interactions energy: -272.642 where: short stacking energy: -112.815 Base-Backbone interact. energy: 0.289 local terms energy: -118.713852 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -26.328 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -359.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.832338 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -114.868 Base-Backbone interact. energy: -1.749 local terms energy: -128.229939 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -379.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613241 (E_RNA) where: Base-Base interactions energy: -259.853 where: short stacking energy: -108.651 Base-Backbone interact. energy: -1.610 local terms energy: -125.150298 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -312.115410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.115410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.849959 (E_RNA) where: Base-Base interactions energy: -214.033 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.225 local terms energy: -100.592450 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 2.735 (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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -327.675448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159519 (E_RNA) where: Base-Base interactions energy: -224.761 where: short stacking energy: -92.309 Base-Backbone interact. energy: -1.572 local terms energy: -102.826795 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -324.658114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186623 (E_RNA) where: Base-Base interactions energy: -216.333 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.452 local terms energy: -109.401610 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -16.695 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -281.455767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.455767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.838925 (E_RNA) where: Base-Base interactions energy: -190.950 where: short stacking energy: -76.512 Base-Backbone interact. energy: -1.730 local terms energy: -92.159737 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -13.637 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -435.484686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.484686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.351197 (E_RNA) where: Base-Base interactions energy: -303.498 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.594 local terms energy: -135.258457 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -444.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.364930 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -125.662 Base-Backbone interact. energy: 1.230 local terms energy: -143.556702 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -441.545860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.545860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.740390 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.268 local terms energy: -153.253112 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -398.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.090871 (E_RNA) where: Base-Base interactions energy: -264.214 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.550 local terms energy: -134.326897 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -29.096 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -365.650930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.947422 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.361 local terms energy: -121.613686 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -19.901 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -360.799563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.799563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.333607 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.931 local terms energy: -115.128292 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 6.534 (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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -322.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.775020 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -95.597 Base-Backbone interact. energy: -1.282 local terms energy: -107.339276 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -323.484366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.484366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251237 (E_RNA) where: Base-Base interactions energy: -208.606 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.331 local terms energy: -117.314570 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -15.757 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -317.857837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.857837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.289467 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -87.054 Base-Backbone interact. energy: -2.337 local terms energy: -110.203771 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -302.361434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.361434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.445829 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -93.288 Base-Backbone interact. energy: -1.306 local terms energy: -99.305383 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -445.164838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.164838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074158 (E_RNA) where: Base-Base interactions energy: -298.665 where: short stacking energy: -126.302 Base-Backbone interact. energy: -1.993 local terms energy: -148.415822 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -450.117001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.117001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.799922 (E_RNA) where: Base-Base interactions energy: -296.722 where: short stacking energy: -118.579 Base-Backbone interact. energy: -1.283 local terms energy: -152.794763 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -434.958915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.915423 (E_RNA) where: Base-Base interactions energy: -300.350 where: short stacking energy: -126.544 Base-Backbone interact. energy: 1.054 local terms energy: -136.618867 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.866 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -394.977544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.165858 (E_RNA) where: Base-Base interactions energy: -253.703 where: short stacking energy: -110.414 Base-Backbone interact. energy: 0.179 local terms energy: -145.642184 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -386.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549547 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -112.720 Base-Backbone interact. energy: 1.894 local terms energy: -135.524992 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -349.350594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.350594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808277 (E_RNA) where: Base-Base interactions energy: -233.844 where: short stacking energy: -98.775 Base-Backbone interact. energy: 4.553 local terms energy: -125.516743 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -336.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.217513 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -95.306 Base-Backbone interact. energy: -1.221 local terms energy: -113.428151 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -317.724838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.724838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.033468 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -85.747 Base-Backbone interact. energy: -0.361 local terms energy: -109.019094 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -325.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289917 (E_RNA) where: Base-Base interactions energy: -210.007 where: short stacking energy: -79.716 Base-Backbone interact. energy: -1.210 local terms energy: -115.073203 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -308.925825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.485578 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.761 local terms energy: -96.692605 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -455.320753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.320753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.465344 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -129.760 Base-Backbone interact. energy: -1.693 local terms energy: -136.283796 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -432.271466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.271466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.611191 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -122.819 Base-Backbone interact. energy: -1.311 local terms energy: -135.322658 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -428.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.867472 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -121.267 Base-Backbone interact. energy: -1.916 local terms energy: -137.782405 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -389.757504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.822610 (E_RNA) where: Base-Base interactions energy: -259.765 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.598 local terms energy: -131.459947 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -391.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713589 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -110.706 Base-Backbone interact. energy: 0.566 local terms energy: -120.813069 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -359.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.159574 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -104.823 Base-Backbone interact. energy: 1.053 local terms energy: -128.361695 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -23.081 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -334.397325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.397325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769551 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -99.195 Base-Backbone interact. energy: 2.080 local terms energy: -108.720721 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -330.772472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.557385 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.579 local terms energy: -127.032772 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -20.405 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -304.192902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.192902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.909179 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -88.038 Base-Backbone interact. energy: 0.872 local terms energy: -100.772302 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -282.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.536506 (E_RNA) where: Base-Base interactions energy: -190.756 where: short stacking energy: -73.822 Base-Backbone interact. energy: -1.250 local terms energy: -91.530314 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -466.248775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042852 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -135.974 Base-Backbone interact. energy: 0.323 local terms energy: -134.812187 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -33.933 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -426.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.865702 (E_RNA) where: Base-Base interactions energy: -296.555 where: short stacking energy: -123.815 Base-Backbone interact. energy: -1.244 local terms energy: -134.066716 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -405.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.258346 (E_RNA) where: Base-Base interactions energy: -267.301 where: short stacking energy: -117.230 Base-Backbone interact. energy: -1.006 local terms energy: -137.951100 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -380.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.133101 (E_RNA) where: Base-Base interactions energy: -258.879 where: short stacking energy: -96.571 Base-Backbone interact. energy: 1.258 local terms energy: -129.512180 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -379.045845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.045845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822827 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.586 local terms energy: -117.154266 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -345.021733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.021733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772374 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.203 local terms energy: -116.193259 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -371.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247662 (E_RNA) where: Base-Base interactions energy: -253.102 where: short stacking energy: -98.620 Base-Backbone interact. energy: -1.632 local terms energy: -123.513934 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -328.455339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.455339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286640 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -104.963 Base-Backbone interact. energy: 0.059 local terms energy: -119.652515 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 12.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -311.571211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.571211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.962635 (E_RNA) where: Base-Base interactions energy: -209.270 where: short stacking energy: -82.599 Base-Backbone interact. energy: 1.072 local terms energy: -114.764314 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 11.391 (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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -295.924686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.924686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.841362 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.340 local terms energy: -95.021019 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -462.753185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.075485 (E_RNA) where: Base-Base interactions energy: -323.361 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.722 local terms energy: -138.992544 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.139 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -428.327313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.182077 (E_RNA) where: Base-Base interactions energy: -288.587 where: short stacking energy: -131.758 Base-Backbone interact. energy: -1.950 local terms energy: -140.644375 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.855 (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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -402.356965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.356965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.042326 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.663 local terms energy: -138.466064 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 4.685 (S_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: 288 Temperature: 1.050000 Total energy: -376.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.661014 (E_RNA) where: Base-Base interactions energy: -249.855 where: short stacking energy: -106.162 Base-Backbone interact. energy: 0.129 local terms energy: -127.935441 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -374.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314760 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -118.399 Base-Backbone interact. energy: -1.919 local terms energy: -132.050899 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -29.318 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -335.798007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.798007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401868 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -109.300 Base-Backbone interact. energy: 0.985 local terms energy: -109.574276 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -361.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.671930 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -113.181 Base-Backbone interact. energy: -1.201 local terms energy: -117.680146 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -344.007140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.007140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.190691 (E_RNA) where: Base-Base interactions energy: -229.863 where: short stacking energy: -89.964 Base-Backbone interact. energy: -1.604 local terms energy: -117.723265 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -27.093 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -325.244555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650231 (E_RNA) where: Base-Base interactions energy: -225.515 where: short stacking energy: -92.671 Base-Backbone interact. energy: 1.250 local terms energy: -106.385138 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -281.348769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.348769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.537941 (E_RNA) where: Base-Base interactions energy: -186.488 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.399 local terms energy: -100.650442 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -8.419 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -476.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.471695 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -124.198 Base-Backbone interact. energy: -1.074 local terms energy: -138.557902 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -445.410032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443397 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.696 local terms energy: -142.175452 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -399.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.628798 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -119.755 Base-Backbone interact. energy: 0.301 local terms energy: -141.229300 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -26.265 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -385.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824036 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.957 local terms energy: -140.651849 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -390.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513956 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.803 local terms energy: -136.150326 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -339.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.335479 (E_RNA) where: Base-Base interactions energy: -213.314 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.609 local terms energy: -129.412448 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -357.939620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.939620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.641276 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -100.242 Base-Backbone interact. energy: -1.848 local terms energy: -118.620711 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -309.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.386021 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -72.987 Base-Backbone interact. energy: 0.007 local terms energy: -107.110185 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -311.766484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.766484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731513 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -94.417 Base-Backbone interact. energy: -1.173 local terms energy: -105.578042 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -287.735158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.735158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.217280 (E_RNA) where: Base-Base interactions energy: -176.151 where: short stacking energy: -57.924 Base-Backbone interact. energy: -2.041 local terms energy: -110.025348 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -14.162 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -455.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.206972 (E_RNA) where: Base-Base interactions energy: -301.174 where: short stacking energy: -126.572 Base-Backbone interact. energy: -1.402 local terms energy: -157.631500 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -458.718384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.718384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149875 (E_RNA) where: Base-Base interactions energy: -315.007 where: short stacking energy: -123.930 Base-Backbone interact. energy: -1.757 local terms energy: -142.386658 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.442 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -394.128212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.278249 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -106.821 Base-Backbone interact. energy: 2.483 local terms energy: -142.067408 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -25.688 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -395.677893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.362585 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.064 local terms energy: -140.340558 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -28.126 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -377.076659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.344862 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.862 local terms energy: -128.545703 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -360.541825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.541825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400941 (E_RNA) where: Base-Base interactions energy: -242.246 where: short stacking energy: -100.085 Base-Backbone interact. energy: -1.111 local terms energy: -118.043732 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -335.052002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.150162 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.990 local terms energy: -122.709315 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -333.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.197730 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -81.027 Base-Backbone interact. energy: -1.472 local terms energy: -119.385697 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -306.166270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474117 (E_RNA) where: Base-Base interactions energy: -202.206 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.744 local terms energy: -106.524104 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -304.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.904244 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -80.715 Base-Backbone interact. energy: 0.653 local terms energy: -100.285439 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 7.750 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -452.690910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.690910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.367622 (E_RNA) where: Base-Base interactions energy: -314.089 where: short stacking energy: -123.586 Base-Backbone interact. energy: -3.024 local terms energy: -139.254829 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -23.221 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -476.701277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.750503 (E_RNA) where: Base-Base interactions energy: -335.042 where: short stacking energy: -134.638 Base-Backbone interact. energy: 1.663 local terms energy: -143.371486 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -416.908621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.908621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098867 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -127.236 Base-Backbone interact. energy: 5.083 local terms energy: -139.613294 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -378.796904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.796904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.492988 (E_RNA) where: Base-Base interactions energy: -244.101 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.769 local terms energy: -139.622304 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -395.478181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.706013 (E_RNA) where: Base-Base interactions energy: -264.625 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.613 local terms energy: -131.468221 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -365.174590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.174590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.705838 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -109.725 Base-Backbone interact. energy: -1.791 local terms energy: -108.183137 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -365.071578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.218722 (E_RNA) where: Base-Base interactions energy: -249.391 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.980 local terms energy: -123.847768 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 9.147 (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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -337.549121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.549121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973410 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.424 local terms energy: -116.256347 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -306.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205265 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -100.371 Base-Backbone interact. energy: 2.146 local terms energy: -106.711417 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -20.477 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -304.442489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.539684 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -66.432 Base-Backbone interact. energy: -1.417 local terms energy: -111.588346 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -12.452 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -482.884967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.884967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.259646 (E_RNA) where: Base-Base interactions energy: -339.460 where: short stacking energy: -128.463 Base-Backbone interact. energy: -1.536 local terms energy: -147.263565 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -455.968106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.968106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653228 (E_RNA) where: Base-Base interactions energy: -330.357 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.868 local terms energy: -126.428085 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -408.734831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.734831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782708 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -130.891 Base-Backbone interact. energy: -1.531 local terms energy: -130.092258 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -29.911 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -398.463534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.463534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.352728 (E_RNA) where: Base-Base interactions energy: -270.240 where: short stacking energy: -117.718 Base-Backbone interact. energy: 0.426 local terms energy: -129.538124 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -392.354610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.884439 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.618 local terms energy: -130.242993 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -27.250 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -366.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227115 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.398 local terms energy: -124.016293 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -26.670 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -364.112308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.112308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.819788 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.766 local terms energy: -126.127916 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -24.488 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -307.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197025 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -92.768 Base-Backbone interact. energy: 4.224 local terms energy: -113.422313 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -368.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.191116 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -114.492 Base-Backbone interact. energy: -1.306 local terms energy: -100.812987 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 5.183 (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: 292 Temperature: 1.350000 Total energy: -304.019465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.019465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194975 (E_RNA) where: Base-Base interactions energy: -194.328 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.576 local terms energy: -112.291729 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -470.237585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426165 (E_RNA) where: Base-Base interactions energy: -325.827 where: short stacking energy: -125.367 Base-Backbone interact. energy: -1.799 local terms energy: -147.800271 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -34.148 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -472.642362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.718351 (E_RNA) where: Base-Base interactions energy: -334.868 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.311 local terms energy: -137.538927 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -398.221262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.221262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910044 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -119.003 Base-Backbone interact. energy: -1.358 local terms energy: -137.679049 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -405.584200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.584200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.527588 (E_RNA) where: Base-Base interactions energy: -281.373 where: short stacking energy: -117.473 Base-Backbone interact. energy: 0.021 local terms energy: -126.174769 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -384.048775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.048775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.813569 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -103.991 Base-Backbone interact. energy: 1.078 local terms energy: -143.739212 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -366.372432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153866 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.553 local terms energy: -117.004171 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -357.634045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.634045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075593 (E_RNA) where: Base-Base interactions energy: -242.155 where: short stacking energy: -97.712 Base-Backbone interact. energy: 0.336 local terms energy: -116.256804 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.503 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: 293 Temperature: 1.250000 Total energy: -317.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397703 (E_RNA) where: Base-Base interactions energy: -203.962 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.910 local terms energy: -116.525102 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -306.212778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.212778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.009252 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.646 local terms energy: -103.001857 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 5.796 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -298.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.386586 (E_RNA) where: Base-Base interactions energy: -202.129 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.326 local terms energy: -103.931838 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -484.509414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.795683 (E_RNA) where: Base-Base interactions energy: -344.265 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.730 local terms energy: -139.801382 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -31.608 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -460.003341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.023374 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -126.799 Base-Backbone interact. energy: -1.711 local terms energy: -131.547943 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -436.708292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.708292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903164 (E_RNA) where: Base-Base interactions energy: -316.486 where: short stacking energy: -116.395 Base-Backbone interact. energy: 0.229 local terms energy: -122.646380 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -27.060 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -394.910342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.910342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.224476 (E_RNA) where: Base-Base interactions energy: -252.663 where: short stacking energy: -120.880 Base-Backbone interact. energy: 2.909 local terms energy: -150.471215 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 5.314 (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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -368.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.761746 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -104.092 Base-Backbone interact. energy: -0.473 local terms energy: -132.711592 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -357.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.638907 (E_RNA) where: Base-Base interactions energy: -245.386 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.810 local terms energy: -116.443083 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -348.219374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.219374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.410846 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.786 local terms energy: -122.043206 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -21.348 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -331.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.596096 (E_RNA) where: Base-Base interactions energy: -219.484 where: short stacking energy: -89.617 Base-Backbone interact. energy: -2.338 local terms energy: -109.774557 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.003 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -331.811791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981987 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -88.326 Base-Backbone interact. energy: 0.754 local terms energy: -110.242079 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 8.170 (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: 294 Temperature: 1.350000 Total energy: -306.363740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.363740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.713806 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.496 local terms energy: -109.206428 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -485.372854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.372854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495918 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -130.734 Base-Backbone interact. energy: 1.863 local terms energy: -141.128499 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -442.159954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.159954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.925722 (E_RNA) where: Base-Base interactions energy: -324.875 where: short stacking energy: -119.315 Base-Backbone interact. energy: -1.564 local terms energy: -122.486922 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -409.583003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.583003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790579 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -111.351 Base-Backbone interact. energy: 0.492 local terms energy: -146.566676 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -384.333671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094631 (E_RNA) where: Base-Base interactions energy: -260.949 where: short stacking energy: -114.177 Base-Backbone interact. energy: 1.314 local terms energy: -129.459421 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -364.070980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.014972 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.888 local terms energy: -134.713459 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -24.879 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -369.190041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.190041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.614430 (E_RNA) where: Base-Base interactions energy: -249.010 where: short stacking energy: -106.981 Base-Backbone interact. energy: -1.438 local terms energy: -125.166439 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -354.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.875536 (E_RNA) where: Base-Base interactions energy: -243.802 where: short stacking energy: -94.810 Base-Backbone interact. energy: -1.619 local terms energy: -116.454521 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -356.625313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.625313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.933140 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.851 local terms energy: -111.520179 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -25.448 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -321.573862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.459807 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.226 local terms energy: -111.993169 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -15.141 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -282.203154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111422 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.333 local terms energy: -101.833618 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -487.467106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.950837 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -140.915 Base-Backbone interact. energy: -2.915 local terms energy: -149.103267 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -440.403521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.829382 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.774 local terms energy: -129.746318 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -29.382 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -436.860391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.125790 (E_RNA) where: Base-Base interactions energy: -308.082 where: short stacking energy: -125.024 Base-Backbone interact. energy: 0.146 local terms energy: -129.189796 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -381.697908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.697908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.621883 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -114.211 Base-Backbone interact. energy: -1.516 local terms energy: -129.586566 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 8.924 (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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -393.542809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.542809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.672458 (E_RNA) where: Base-Base interactions energy: -274.285 where: short stacking energy: -112.251 Base-Backbone interact. energy: -1.299 local terms energy: -123.088117 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -379.900881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.861154 (E_RNA) where: Base-Base interactions energy: -253.444 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.730 local terms energy: -134.686735 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 8.960 (S_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: 296 Temperature: 1.200000 Total energy: -365.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342746 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.554 local terms energy: -114.210460 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 8.062 (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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -360.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.401327 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -96.161 Base-Backbone interact. energy: -2.797 local terms energy: -124.320765 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 7.940 (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: 296 Temperature: 1.300000 Total energy: -326.477096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.477096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783544 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -78.946 Base-Backbone interact. energy: -0.900 local terms energy: -121.850176 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -307.707373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.707373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.693874 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.409 local terms energy: -110.235846 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -490.558945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.859834 (E_RNA) where: Base-Base interactions energy: -351.067 where: short stacking energy: -150.037 Base-Backbone interact. energy: -1.777 local terms energy: -138.015461 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -437.174265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.863776 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.933 local terms energy: -127.942183 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -30.802 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -435.678678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.678678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005557 (E_RNA) where: Base-Base interactions energy: -310.738 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.589 local terms energy: -124.678762 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -34.404 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -406.164561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.164561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102539 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -116.331 Base-Backbone interact. energy: -1.420 local terms energy: -130.755442 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -354.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946181 (E_RNA) where: Base-Base interactions energy: -245.981 where: short stacking energy: -102.035 Base-Backbone interact. energy: -1.234 local terms energy: -115.731471 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 8.920 (S_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: 297 Temperature: 1.150000 Total energy: -368.155393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.366072 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -105.893 Base-Backbone interact. energy: -0.932 local terms energy: -123.142518 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -319.628784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.628784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.475253 (E_RNA) where: Base-Base interactions energy: -214.283 where: short stacking energy: -87.475 Base-Backbone interact. energy: -0.390 local terms energy: -115.802020 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 10.846 (S_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: 297 Temperature: 1.250000 Total energy: -351.834161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.834161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911951 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -106.207 Base-Backbone interact. energy: -1.803 local terms energy: -117.074465 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -297.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.782018 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -71.957 Base-Backbone interact. energy: -1.279 local terms energy: -108.571609 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -19.652 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -278.076710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.790676 (E_RNA) where: Base-Base interactions energy: -176.137 where: short stacking energy: -76.183 Base-Backbone interact. energy: 0.280 local terms energy: -103.934355 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -11.580 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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -479.592759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.592759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.805403 (E_RNA) where: Base-Base interactions energy: -341.968 where: short stacking energy: -134.822 Base-Backbone interact. energy: -2.038 local terms energy: -135.798820 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -453.643299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885514 (E_RNA) where: Base-Base interactions energy: -312.621 where: short stacking energy: -127.414 Base-Backbone interact. energy: -1.512 local terms energy: -139.752725 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -444.389397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.476072 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -117.204 Base-Backbone interact. energy: -1.526 local terms energy: -148.495073 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 6.087 (S_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: 298 Temperature: 1.050000 Total energy: -386.220041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.624568 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.736 local terms energy: -133.159028 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -388.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102408 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.361 local terms energy: -132.866996 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.362 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -348.428400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.033902 (E_RNA) where: Base-Base interactions energy: -224.978 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.663 local terms energy: -127.393416 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 4.606 (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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -348.540919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.540919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664099 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.829 local terms energy: -112.883874 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -24.163 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -346.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.168309 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -92.279 Base-Backbone interact. energy: -1.496 local terms energy: -127.360170 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -311.465031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275118 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -77.727 Base-Backbone interact. energy: 0.332 local terms energy: -101.945249 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -300.963535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.963535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805556 (E_RNA) where: Base-Base interactions energy: -199.468 where: short stacking energy: -80.153 Base-Backbone interact. energy: -2.599 local terms energy: -106.738428 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 7.842 (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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -459.955431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.048812 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -122.933 Base-Backbone interact. energy: 0.934 local terms energy: -150.227238 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -449.031574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.031574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245942 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -114.408 Base-Backbone interact. energy: -1.083 local terms energy: -140.857153 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -450.093507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.093507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.592548 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -118.842 Base-Backbone interact. energy: -1.433 local terms energy: -137.556875 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -390.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.755585 (E_RNA) where: Base-Base interactions energy: -280.095 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.104 local terms energy: -115.556759 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -26.010 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -353.785401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.785401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279758 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.488 local terms energy: -129.738658 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -28.171 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -355.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.573754 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -107.889 Base-Backbone interact. energy: -1.184 local terms energy: -121.721697 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.743 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -337.973468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.973468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360820 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -84.385 Base-Backbone interact. energy: -1.630 local terms energy: -124.794033 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -318.225295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.225295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.108458 (E_RNA) where: Base-Base interactions energy: -224.688 where: short stacking energy: -85.687 Base-Backbone interact. energy: 1.666 local terms energy: -101.086286 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.273 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -306.177808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.177808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.824093 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -82.440 Base-Backbone interact. energy: 0.503 local terms energy: -108.225749 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -296.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.658529 (E_RNA) where: Base-Base interactions energy: -210.519 where: short stacking energy: -77.721 Base-Backbone interact. energy: 1.318 local terms energy: -89.457559 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -16.155 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -473.673237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854869 (E_RNA) where: Base-Base interactions energy: -323.799 where: short stacking energy: -128.131 Base-Backbone interact. energy: 1.015 local terms energy: -151.070581 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -456.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.216440 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -106.579 Base-Backbone interact. energy: 2.530 local terms energy: -144.663092 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -419.369000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.369000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.092941 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -120.422 Base-Backbone interact. energy: 1.790 local terms energy: -144.907197 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 7.724 (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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -429.521146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.718683 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -121.562 Base-Backbone interact. energy: 0.133 local terms energy: -120.958357 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -368.639700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.639700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.137812 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -110.603 Base-Backbone interact. energy: -1.707 local terms energy: -133.310250 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -343.148051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225352 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -96.074 Base-Backbone interact. energy: -1.423 local terms energy: -124.804420 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -355.021824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.160836 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.655 local terms energy: -126.784102 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 8.139 (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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -314.400065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.400065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.825987 (E_RNA) where: Base-Base interactions energy: -213.015 where: short stacking energy: -83.962 Base-Backbone interact. energy: -1.472 local terms energy: -107.339452 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -304.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.633912 (E_RNA) where: Base-Base interactions energy: -198.584 where: short stacking energy: -72.290 Base-Backbone interact. energy: -2.210 local terms energy: -104.839799 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 1.509 (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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -307.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.306958 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -73.283 Base-Backbone interact. energy: -1.355 local terms energy: -98.830977 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -459.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.653810 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -135.303 Base-Backbone interact. energy: -1.757 local terms energy: -132.386506 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -454.486221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.486221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692820 (E_RNA) where: Base-Base interactions energy: -307.924 where: short stacking energy: -112.770 Base-Backbone interact. energy: -1.785 local terms energy: -147.983686 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -31.269 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -421.809469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.809469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.766300 (E_RNA) where: Base-Base interactions energy: -292.081 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.078 local terms energy: -135.607279 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -421.277182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.700427 (E_RNA) where: Base-Base interactions energy: -287.130 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.193 local terms energy: -134.378260 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -367.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096224 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -99.960 Base-Backbone interact. energy: 1.380 local terms energy: -130.515875 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -357.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.310923 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.048 local terms energy: -115.920730 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -22.332 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -345.189556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.189556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.632453 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.590 local terms energy: -113.536185 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -337.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167313 (E_RNA) where: Base-Base interactions energy: -236.287 where: short stacking energy: -98.556 Base-Backbone interact. energy: 1.104 local terms energy: -104.984167 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -21.626 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -300.709212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.709212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.239520 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -77.994 Base-Backbone interact. energy: -1.003 local terms energy: -98.304337 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 6.530 (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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -292.465100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.115825 (E_RNA) where: Base-Base interactions energy: -188.092 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.191 local terms energy: -105.832830 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -458.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580776 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -119.171 Base-Backbone interact. energy: -1.892 local terms energy: -133.745112 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -460.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.665942 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -121.745 Base-Backbone interact. energy: -1.556 local terms energy: -130.384377 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -416.439686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.439686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740175 (E_RNA) where: Base-Base interactions energy: -280.449 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.849 local terms energy: -137.442329 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -400.852525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.852525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.292636 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.741 local terms energy: -142.073792 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -365.126600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800816 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.998 local terms energy: -116.633855 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -23.222 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -364.862428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346050 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.385 local terms energy: -122.063560 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -336.928607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.928607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536016 (E_RNA) where: Base-Base interactions energy: -225.468 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.769 local terms energy: -117.299279 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -27.426 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -307.874052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.943836 (E_RNA) where: Base-Base interactions energy: -201.359 where: short stacking energy: -77.911 Base-Backbone interact. energy: 1.712 local terms energy: -114.297031 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -309.502579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.502579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.592949 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.561 local terms energy: -114.762897 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -291.143198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.143198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.280502 (E_RNA) where: Base-Base interactions energy: -188.962 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.400 local terms energy: -107.918981 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -16.273 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -469.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.288595 (E_RNA) where: Base-Base interactions energy: -330.801 where: short stacking energy: -117.685 Base-Backbone interact. energy: -2.653 local terms energy: -141.834119 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -30.887 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -474.778857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.001902 (E_RNA) where: Base-Base interactions energy: -336.086 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.293 local terms energy: -138.623448 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -32.436 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -435.774169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802814 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -110.866 Base-Backbone interact. energy: -1.855 local terms energy: -135.209651 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -375.344849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.769038 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.148 local terms energy: -130.493845 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -384.080304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.238263 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -120.680 Base-Backbone interact. energy: -0.681 local terms energy: -128.951213 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -362.761845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.761845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.054492 (E_RNA) where: Base-Base interactions energy: -237.498 where: short stacking energy: -99.327 Base-Backbone interact. energy: 1.452 local terms energy: -127.008668 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -348.336246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.550518 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -104.045 Base-Backbone interact. energy: -2.411 local terms energy: -122.453861 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -310.341142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.341142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.914745 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -93.738 Base-Backbone interact. energy: 0.681 local terms energy: -112.899772 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -20.083 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -319.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.066556 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -85.998 Base-Backbone interact. energy: 2.679 local terms energy: -121.628036 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 1.346 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -300.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.523203 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -80.471 Base-Backbone interact. energy: 4.790 local terms energy: -103.830688 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -12.977 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -487.482611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.482611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.540466 (E_RNA) where: Base-Base interactions energy: -346.789 where: short stacking energy: -133.777 Base-Backbone interact. energy: -1.394 local terms energy: -139.357071 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -459.994452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.994452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.787121 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.984 local terms energy: -132.047936 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -384.291027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.956422 (E_RNA) where: Base-Base interactions energy: -265.601 where: short stacking energy: -118.379 Base-Backbone interact. energy: -1.867 local terms energy: -123.488833 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.111 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -427.232408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.232408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.437178 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.280 local terms energy: -125.758992 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -384.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357971 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -116.507 Base-Backbone interact. energy: -2.715 local terms energy: -135.327349 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -370.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706085 (E_RNA) where: Base-Base interactions energy: -258.143 where: short stacking energy: -108.648 Base-Backbone interact. energy: 1.102 local terms energy: -118.664520 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -25.320 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -321.871528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.871528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.640979 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -103.900 Base-Backbone interact. energy: -0.242 local terms energy: -114.166130 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.788 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -331.589986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.373024 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -81.424 Base-Backbone interact. energy: 1.080 local terms energy: -106.104727 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -17.082 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -339.781980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.998006 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.757 local terms energy: -122.332239 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 8.216 (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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -304.296040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.296040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.644886 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -87.972 Base-Backbone interact. energy: -2.384 local terms energy: -108.073490 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -19.509 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -481.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296774 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.281 local terms energy: -143.320907 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -452.507149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.507149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.622460 (E_RNA) where: Base-Base interactions energy: -323.985 where: short stacking energy: -123.475 Base-Backbone interact. energy: -3.361 local terms energy: -133.276995 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -395.404828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.837475 (E_RNA) where: Base-Base interactions energy: -266.939 where: short stacking energy: -115.072 Base-Backbone interact. energy: 0.619 local terms energy: -134.517905 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -423.803941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.803941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.821783 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -113.917 Base-Backbone interact. energy: -1.339 local terms energy: -136.612938 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -378.751523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.236294 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -109.316 Base-Backbone interact. energy: 0.218 local terms energy: -130.085231 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -26.418 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -351.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.949080 (E_RNA) where: Base-Base interactions energy: -232.053 where: short stacking energy: -107.777 Base-Backbone interact. energy: 1.953 local terms energy: -127.849533 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -339.517929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.517929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.706575 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -100.693 Base-Backbone interact. energy: 0.960 local terms energy: -110.005036 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -12.212 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -362.738184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.738184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118539 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.493 local terms energy: -121.897526 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 6.380 (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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -320.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666754 (E_RNA) where: Base-Base interactions energy: -209.258 where: short stacking energy: -90.944 Base-Backbone interact. energy: 0.757 local terms energy: -122.165281 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 10.283 (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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -315.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569264 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -92.476 Base-Backbone interact. energy: 0.573 local terms energy: -105.868044 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 4.346 (S_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: 306 Temperature: 0.900000 Total energy: -475.396323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513316 (E_RNA) where: Base-Base interactions energy: -325.852 where: short stacking energy: -123.848 Base-Backbone interact. energy: -1.028 local terms energy: -148.632752 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -451.998622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.998622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069833 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -115.684 Base-Backbone interact. energy: -1.086 local terms energy: -138.196207 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -427.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.570035 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -128.659 Base-Backbone interact. energy: -1.058 local terms energy: -130.374236 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 7.987 (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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -369.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.906581 (E_RNA) where: Base-Base interactions energy: -246.655 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.700 local terms energy: -124.551617 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -22.067 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: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -374.612625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.612625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.079389 (E_RNA) where: Base-Base interactions energy: -250.378 where: short stacking energy: -109.350 Base-Backbone interact. energy: 5.429 local terms energy: -130.130581 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -367.181539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497167 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -96.359 Base-Backbone interact. energy: -1.091 local terms energy: -121.926728 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -23.340 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -341.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851480 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -94.527 Base-Backbone interact. energy: 1.443 local terms energy: -116.969765 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -18.286 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -330.049417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.049417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.280721 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.520 local terms energy: -105.803327 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -21.161 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -302.872300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.252862 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -82.919 Base-Backbone interact. energy: -2.360 local terms energy: -108.371279 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -16.469 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -299.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.523117 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.489 local terms energy: -107.147088 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 7.634 (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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -479.231608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.359758 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -128.720 Base-Backbone interact. energy: 2.404 local terms energy: -143.156439 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -462.779529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.779529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645457 (E_RNA) where: Base-Base interactions energy: -320.635 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.608 local terms energy: -149.403054 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 7.866 (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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -441.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.838155 (E_RNA) where: Base-Base interactions energy: -311.858 where: short stacking energy: -129.536 Base-Backbone interact. energy: -1.156 local terms energy: -134.824231 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 6.671 (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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -405.221788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.221788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.545935 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.441 local terms energy: -142.331981 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -377.300788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.300788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.570634 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -114.237 Base-Backbone interact. energy: -1.400 local terms energy: -131.676327 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -363.269405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.269405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.508669 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -102.589 Base-Backbone interact. energy: 0.858 local terms energy: -132.896265 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -28.737 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -371.985448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910058 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -113.566 Base-Backbone interact. energy: -0.234 local terms energy: -132.703608 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -321.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.271160 (E_RNA) where: Base-Base interactions energy: -219.751 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.406 local terms energy: -106.114609 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -295.259847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.259847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.971799 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -76.623 Base-Backbone interact. energy: 1.752 local terms energy: -97.292836 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -309.402794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.402794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.318277 (E_RNA) where: Base-Base interactions energy: -209.364 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.707 local terms energy: -104.247819 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -23.771 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -476.808107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.808107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842447 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -126.434 Base-Backbone interact. energy: 0.174 local terms energy: -139.208017 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -453.922635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.922635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.355971 (E_RNA) where: Base-Base interactions energy: -321.835 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.966 local terms energy: -136.555191 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -443.452690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.452690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.468775 (E_RNA) where: Base-Base interactions energy: -306.847 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.783 local terms energy: -136.838841 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -408.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.566331 (E_RNA) where: Base-Base interactions energy: -283.571 where: short stacking energy: -133.712 Base-Backbone interact. energy: 0.016 local terms energy: -132.010863 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.210 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -373.375661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.375661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.652565 (E_RNA) where: Base-Base interactions energy: -244.981 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.592 local terms energy: -134.079277 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 6.277 (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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -356.142140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.142140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.898109 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.538 local terms energy: -123.067487 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -27.955 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -336.011700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.329952 (E_RNA) where: Base-Base interactions energy: -208.540 where: short stacking energy: -100.269 Base-Backbone interact. energy: -1.258 local terms energy: -130.532704 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -26.339 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -312.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027690 (E_RNA) where: Base-Base interactions energy: -214.580 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.823 local terms energy: -105.624728 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 8.143 (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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -317.222042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.222042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.708107 (E_RNA) where: Base-Base interactions energy: -208.724 where: short stacking energy: -94.163 Base-Backbone interact. energy: -2.264 local terms energy: -109.720249 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 3.486 (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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -287.791803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.115351 (E_RNA) where: Base-Base interactions energy: -193.825 where: short stacking energy: -82.867 Base-Backbone interact. energy: 0.699 local terms energy: -95.988992 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -479.645964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.645964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682988 (E_RNA) where: Base-Base interactions energy: -334.860 where: short stacking energy: -124.380 Base-Backbone interact. energy: -1.736 local terms energy: -143.087065 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -446.791843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.791843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.474239 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -128.000 Base-Backbone interact. energy: 3.153 local terms energy: -126.344022 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 3.682 (S_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: 309 Temperature: 1.000000 Total energy: -447.663419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.663419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.237948 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.701 local terms energy: -140.627386 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -35.930 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -422.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.053489 (E_RNA) where: Base-Base interactions energy: -283.446 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.459 local terms energy: -144.148059 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -353.592883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.592883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.393579 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.780 local terms energy: -124.995475 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -353.342480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.342480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509575 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.158 local terms energy: -112.578033 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -366.105084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.105084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.741004 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -99.132 Base-Backbone interact. energy: 1.295 local terms energy: -127.506864 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -325.063345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523613 (E_RNA) where: Base-Base interactions energy: -200.601 where: short stacking energy: -93.206 Base-Backbone interact. energy: 2.079 local terms energy: -134.002104 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -290.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.574209 (E_RNA) where: Base-Base interactions energy: -215.309 where: short stacking energy: -83.441 Base-Backbone interact. energy: 1.538 local terms energy: -83.803177 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -1.972 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -293.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207382 (E_RNA) where: Base-Base interactions energy: -198.027 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.614 local terms energy: -98.565631 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -456.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.252659 (E_RNA) where: Base-Base interactions energy: -321.071 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.968 local terms energy: -140.214333 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -471.257002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579496 (E_RNA) where: Base-Base interactions energy: -345.900 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.877 local terms energy: -124.802543 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -431.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.772677 (E_RNA) where: Base-Base interactions energy: -303.491 where: short stacking energy: -125.128 Base-Backbone interact. energy: -1.083 local terms energy: -130.199295 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -385.016729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.016729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721198 (E_RNA) where: Base-Base interactions energy: -263.244 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.784 local terms energy: -127.692818 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -25.433 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -376.461045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.461045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672420 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -100.987 Base-Backbone interact. energy: -1.244 local terms energy: -131.681166 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -25.344 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -351.716424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407933 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -100.669 Base-Backbone interact. energy: -0.877 local terms energy: -120.156220 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -364.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.301498 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -105.237 Base-Backbone interact. energy: 1.672 local terms energy: -128.971584 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -328.408936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.408936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.377475 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -93.711 Base-Backbone interact. energy: 0.218 local terms energy: -114.206138 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -25.070 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -299.766014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115538 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -81.158 Base-Backbone interact. energy: -1.149 local terms energy: -100.685438 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -13.988 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -317.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292568 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.793 local terms energy: -99.102722 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -12.527 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -464.315677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.315677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.559886 (E_RNA) where: Base-Base interactions energy: -335.432 where: short stacking energy: -120.630 Base-Backbone interact. energy: -3.519 local terms energy: -131.608351 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -488.268248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.268248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.417777 (E_RNA) where: Base-Base interactions energy: -351.186 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.298 local terms energy: -136.933889 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -441.783433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.783433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.486186 (E_RNA) where: Base-Base interactions energy: -300.407 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.658 local terms energy: -145.421171 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -392.230851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.424656 (E_RNA) where: Base-Base interactions energy: -265.622 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.845 local terms energy: -125.957168 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -361.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.078415 (E_RNA) where: Base-Base interactions energy: -241.499 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.742 local terms energy: -119.837296 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -339.787675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.787675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.745530 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.524 local terms energy: -128.985696 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -339.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.802591 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -101.747 Base-Backbone interact. energy: -1.170 local terms energy: -117.658815 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -316.584246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.317613 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -98.404 Base-Backbone interact. energy: 0.077 local terms energy: -117.519949 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -21.279 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -316.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859972 (E_RNA) where: Base-Base interactions energy: -212.319 where: short stacking energy: -88.205 Base-Backbone interact. energy: 0.525 local terms energy: -107.065935 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.622 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -323.243165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.894308 (E_RNA) where: Base-Base interactions energy: -204.568 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.528 local terms energy: -118.798346 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -456.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.986657 (E_RNA) where: Base-Base interactions energy: -319.428 where: short stacking energy: -128.868 Base-Backbone interact. energy: -3.198 local terms energy: -139.360575 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -31.374 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -456.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.291303 (E_RNA) where: Base-Base interactions energy: -310.120 where: short stacking energy: -124.039 Base-Backbone interact. energy: 0.281 local terms energy: -146.452026 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -403.270207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.270207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545544 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -124.811 Base-Backbone interact. energy: 0.301 local terms energy: -133.193912 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 7.275 (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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -420.743556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997983 (E_RNA) where: Base-Base interactions energy: -300.806 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.642 local terms energy: -124.549773 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -366.076675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.076675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.156550 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.357 local terms energy: -116.742421 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -26.201 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -346.229258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346950 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.451 local terms energy: -119.875112 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -336.943419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.160522 (E_RNA) where: Base-Base interactions energy: -226.982 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.949 local terms energy: -111.229366 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -20.453 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -318.384426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.384426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.681748 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.643 local terms energy: -124.137140 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -326.035196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.035196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.659362 (E_RNA) where: Base-Base interactions energy: -203.839 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.768 local terms energy: -122.052885 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -310.304866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.315856 (E_RNA) where: Base-Base interactions energy: -202.322 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.291 local terms energy: -117.284342 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -24.908 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -456.268942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.268942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943431 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -128.308 Base-Backbone interact. energy: -1.741 local terms energy: -139.151131 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -448.952845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.952845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.208991 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -119.982 Base-Backbone interact. energy: -1.624 local terms energy: -140.754176 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -406.772884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457494 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -119.678 Base-Backbone interact. energy: 2.478 local terms energy: -140.318871 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -393.889036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.889036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.521133 (E_RNA) where: Base-Base interactions energy: -278.515 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.236 local terms energy: -121.770093 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -364.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992856 (E_RNA) where: Base-Base interactions energy: -248.051 where: short stacking energy: -111.012 Base-Backbone interact. energy: -1.165 local terms energy: -123.777385 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -27.320 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -355.755931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.755931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.179230 (E_RNA) where: Base-Base interactions energy: -247.624 where: short stacking energy: -108.108 Base-Backbone interact. energy: -1.003 local terms energy: -116.552843 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -320.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.554087 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -85.451 Base-Backbone interact. energy: -1.544 local terms energy: -110.661553 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -326.290348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207193 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -97.299 Base-Backbone interact. energy: -1.427 local terms energy: -109.652170 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. 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: -314.723373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.857575 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.098 local terms energy: -87.320649 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -12.306 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -306.880205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.880205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177908 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -91.450 Base-Backbone interact. energy: -1.975 local terms energy: -99.734916 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -466.012805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.992151 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -127.449 Base-Backbone interact. energy: -0.119 local terms energy: -134.265388 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.414 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -448.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897561 (E_RNA) where: Base-Base interactions energy: -315.039 where: short stacking energy: -122.712 Base-Backbone interact. energy: -1.305 local terms energy: -132.553246 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -32.588 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -414.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.191940 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.208 local terms energy: -139.481384 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -391.939700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.524414 (E_RNA) where: Base-Base interactions energy: -263.066 where: short stacking energy: -118.987 Base-Backbone interact. energy: -1.405 local terms energy: -137.053298 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 9.585 (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: 314 Temperature: 1.100000 Total energy: -388.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.087127 (E_RNA) where: Base-Base interactions energy: -257.445 where: short stacking energy: -114.159 Base-Backbone interact. energy: -1.301 local terms energy: -137.340698 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -26.978 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -362.361272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.611340 (E_RNA) where: Base-Base interactions energy: -240.023 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.388 local terms energy: -128.200490 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 6.250 (S_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: 314 Temperature: 1.200000 Total energy: -338.619383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.619383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893878 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -106.602 Base-Backbone interact. energy: -1.858 local terms energy: -117.815588 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -315.166812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.166812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581316 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -80.325 Base-Backbone interact. energy: -1.076 local terms energy: -121.283777 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -15.673 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -297.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.668539 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -70.904 Base-Backbone interact. energy: 0.556 local terms energy: -104.756876 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -273.340711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.340711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.365377 (E_RNA) where: Base-Base interactions energy: -198.419 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.797 local terms energy: -82.149346 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -470.228277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.228277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183852 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -116.302 Base-Backbone interact. energy: -2.221 local terms energy: -135.332454 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -435.686493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.686493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607024 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -135.840 Base-Backbone interact. energy: -1.574 local terms energy: -141.712737 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -33.914 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -447.422781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.422781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.507216 (E_RNA) where: Base-Base interactions energy: -306.901 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.687 local terms energy: -139.918912 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -382.083153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.083153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.763840 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -113.636 Base-Backbone interact. energy: 0.104 local terms energy: -127.358782 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 8.681 (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: 315 Temperature: 1.100000 Total energy: -409.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.596687 (E_RNA) where: Base-Base interactions energy: -282.704 where: short stacking energy: -126.315 Base-Backbone interact. energy: 0.049 local terms energy: -126.941699 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -352.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138389 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -93.497 Base-Backbone interact. energy: -1.423 local terms energy: -130.251811 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -337.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.906854 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.776 local terms energy: -121.210453 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -325.263744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.263744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.425368 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -95.693 Base-Backbone interact. energy: 2.528 local terms energy: -120.483763 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -297.921597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.921597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.517806 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -84.338 Base-Backbone interact. energy: -1.248 local terms energy: -109.175001 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -15.642 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -291.896076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427093 (E_RNA) where: Base-Base interactions energy: -182.456 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.872 local terms energy: -113.099303 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 4.531 (S_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: 316 Temperature: 0.900000 Total energy: -461.266360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.040654 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -122.445 Base-Backbone interact. energy: -1.830 local terms energy: -136.684617 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -446.851979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.851979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120637 (E_RNA) where: Base-Base interactions energy: -311.253 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.446 local terms energy: -142.421202 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 7.269 (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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -444.424393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.698722 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -119.551 Base-Backbone interact. energy: -1.052 local terms energy: -126.357653 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -374.828342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.828342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.672211 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.612 local terms energy: -129.819647 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -21.164 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -377.532905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.064958 (E_RNA) where: Base-Base interactions energy: -260.720 where: short stacking energy: -112.464 Base-Backbone interact. energy: -1.829 local terms energy: -117.515598 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -359.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.982620 (E_RNA) where: Base-Base interactions energy: -232.213 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.772 local terms energy: -132.996938 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -341.222152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.222152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778795 (E_RNA) where: Base-Base interactions energy: -227.897 where: short stacking energy: -85.004 Base-Backbone interact. energy: -1.677 local terms energy: -114.205386 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -21.052 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -336.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.113645 (E_RNA) where: Base-Base interactions energy: -223.575 where: short stacking energy: -94.996 Base-Backbone interact. energy: -1.178 local terms energy: -113.360731 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 1.688 (S_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: 316 Temperature: 1.300000 Total energy: -316.487944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.487944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.406857 (E_RNA) where: Base-Base interactions energy: -209.231 where: short stacking energy: -87.517 Base-Backbone interact. energy: 2.237 local terms energy: -116.412818 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -20.950 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -294.573523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.813874 (E_RNA) where: Base-Base interactions energy: -199.006 where: short stacking energy: -72.688 Base-Backbone interact. energy: -1.803 local terms energy: -97.005379 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -17.935 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -473.061531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.286388 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -116.222 Base-Backbone interact. energy: 1.492 local terms energy: -150.922084 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 6.225 (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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -457.679852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.679852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.713240 (E_RNA) where: Base-Base interactions energy: -315.446 where: short stacking energy: -141.220 Base-Backbone interact. energy: -2.249 local terms energy: -146.018869 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 6.033 (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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -426.667720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.667720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.011159 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -109.434 Base-Backbone interact. energy: 0.634 local terms energy: -124.636773 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -25.171 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: 317 Temperature: 1.050000 Total energy: -387.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485002 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.405 local terms energy: -140.452826 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 3.648 (S_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: 317 Temperature: 1.100000 Total energy: -373.567081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487674 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -107.966 Base-Backbone interact. energy: -1.177 local terms energy: -130.184206 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -376.767247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.767247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.195605 (E_RNA) where: Base-Base interactions energy: -247.342 where: short stacking energy: -111.107 Base-Backbone interact. energy: 2.880 local terms energy: -134.733927 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -28.479 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -341.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.804808 (E_RNA) where: Base-Base interactions energy: -220.819 where: short stacking energy: -86.554 Base-Backbone interact. energy: -1.510 local terms energy: -120.476742 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -311.573966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.573966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.704307 (E_RNA) where: Base-Base interactions energy: -211.901 where: short stacking energy: -99.088 Base-Backbone interact. energy: -2.513 local terms energy: -107.290015 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 10.130 (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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -273.128999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.128999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452577 (E_RNA) where: Base-Base interactions energy: -182.151 where: short stacking energy: -73.501 Base-Backbone interact. energy: -2.282 local terms energy: -92.018963 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -292.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306604 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -72.698 Base-Backbone interact. energy: 0.006 local terms energy: -105.078670 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -476.527796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.780186 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -127.748 Base-Backbone interact. energy: -2.012 local terms energy: -148.267728 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -32.136 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -447.372322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.372322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612719 (E_RNA) where: Base-Base interactions energy: -303.291 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.557 local terms energy: -149.765059 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -440.557481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.557481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.284977 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.693 local terms energy: -141.178162 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -378.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.594895 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.487 local terms energy: -145.514431 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -376.719198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.719198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.929402 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.431 local terms energy: -126.832326 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -366.560310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.560310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061938 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -102.330 Base-Backbone interact. energy: -1.101 local terms energy: -121.958506 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -26.674 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -329.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.003918 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -82.291 Base-Backbone interact. energy: -1.033 local terms energy: -117.744706 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -321.067377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.067377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.201341 (E_RNA) where: Base-Base interactions energy: -207.674 where: short stacking energy: -95.246 Base-Backbone interact. energy: -1.748 local terms energy: -121.779276 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -314.103767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.103767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.734547 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -74.370 Base-Backbone interact. energy: -1.430 local terms energy: -95.651970 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -17.959 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -291.369243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.369243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.166556 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -64.644 Base-Backbone interact. energy: -1.238 local terms energy: -98.742834 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -452.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835694 (E_RNA) where: Base-Base interactions energy: -314.654 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.903 local terms energy: -142.278047 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -439.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263183 (E_RNA) where: Base-Base interactions energy: -296.338 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.689 local terms energy: -142.236057 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -431.545889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.545889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.684405 (E_RNA) where: Base-Base interactions energy: -291.758 where: short stacking energy: -129.599 Base-Backbone interact. energy: -1.547 local terms energy: -141.379678 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -382.788743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.788743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.059054 (E_RNA) where: Base-Base interactions energy: -248.688 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.140 local terms energy: -134.231190 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -25.122 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -351.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.191714 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -101.628 Base-Backbone interact. energy: -0.002 local terms energy: -129.295789 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -25.343 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -377.785433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.785433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.207816 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -115.696 Base-Backbone interact. energy: -1.793 local terms energy: -119.293477 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -331.458032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.458032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.557546 (E_RNA) where: Base-Base interactions energy: -224.225 where: short stacking energy: -92.753 Base-Backbone interact. energy: -1.490 local terms energy: -109.841755 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -19.191 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -336.723401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.723401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706236 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.517 local terms energy: -105.259403 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -300.020925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.020925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.301464 (E_RNA) where: Base-Base interactions energy: -203.763 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.576 local terms energy: -96.962255 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -12.945 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -296.406653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.047671 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -81.663 Base-Backbone interact. energy: 3.784 local terms energy: -104.569493 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -15.088 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -450.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.504589 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.948 local terms energy: -142.466056 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -438.826816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.596674 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -107.543 Base-Backbone interact. energy: 0.842 local terms energy: -133.037159 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -406.163157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.163157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.038961 (E_RNA) where: Base-Base interactions energy: -271.052 where: short stacking energy: -113.460 Base-Backbone interact. energy: -1.137 local terms energy: -136.850682 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.962 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -382.612007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.612007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370571 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.515 local terms energy: -132.569312 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -20.749 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -373.079010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.079010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.898565 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -105.555 Base-Backbone interact. energy: 1.436 local terms energy: -133.886519 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 6.820 (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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -344.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.098759 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.713 local terms energy: -116.619404 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -333.350478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.123645 (E_RNA) where: Base-Base interactions energy: -214.153 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.586 local terms energy: -122.384490 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 3.773 (S_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: 320 Temperature: 1.250000 Total energy: -321.490411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.490411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.015650 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -90.364 Base-Backbone interact. energy: 1.478 local terms energy: -90.088357 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -15.881 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -309.245625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.245625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.374170 (E_RNA) where: Base-Base interactions energy: -211.321 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.711 local terms energy: -101.341995 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -291.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.544009 (E_RNA) where: Base-Base interactions energy: -185.481 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.101 local terms energy: -106.961160 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -445.364856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.364856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635723 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -112.360 Base-Backbone interact. energy: -1.690 local terms energy: -124.202104 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -435.865149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322937 (E_RNA) where: Base-Base interactions energy: -304.118 where: short stacking energy: -125.277 Base-Backbone interact. energy: 1.362 local terms energy: -146.567008 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 13.458 (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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -416.337439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.337439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073908 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -127.077 Base-Backbone interact. energy: 5.552 local terms energy: -136.660727 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.957 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -401.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.802559 (E_RNA) where: Base-Base interactions energy: -281.178 where: short stacking energy: -114.688 Base-Backbone interact. energy: -1.002 local terms energy: -119.622276 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -23.230 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -369.229970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.229970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.739610 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -97.884 Base-Backbone interact. energy: -2.108 local terms energy: -129.828884 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -352.608826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.608826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134380 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -84.389 Base-Backbone interact. energy: 0.963 local terms energy: -117.349327 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -345.472742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.790855 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -87.771 Base-Backbone interact. energy: -1.858 local terms energy: -126.360226 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -17.931 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -327.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173169 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.592 local terms energy: -116.809277 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -21.740 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: 321 Temperature: 1.300000 Total energy: -313.663435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.663435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.080339 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -96.477 Base-Backbone interact. energy: 0.047 local terms energy: -106.695790 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -291.977884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.977884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.602434 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -67.093 Base-Backbone interact. energy: -2.847 local terms energy: -103.285598 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -11.856 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -459.305062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.964274 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -117.342 Base-Backbone interact. energy: -2.035 local terms energy: -147.827586 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 7.659 (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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -432.252175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.252175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.406791 (E_RNA) where: Base-Base interactions energy: -295.596 where: short stacking energy: -111.476 Base-Backbone interact. energy: -1.353 local terms energy: -135.457868 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.133 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -418.967400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.272624 (E_RNA) where: Base-Base interactions energy: -277.098 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.313 local terms energy: -144.861422 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -35.072 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -409.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894932 (E_RNA) where: Base-Base interactions energy: -285.603 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.660 local terms energy: -124.631330 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -29.209 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -368.080159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.080159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.816415 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -108.372 Base-Backbone interact. energy: -2.397 local terms energy: -125.568089 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -359.378206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.378206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.640150 (E_RNA) where: Base-Base interactions energy: -253.193 where: short stacking energy: -97.146 Base-Backbone interact. energy: 1.231 local terms energy: -114.678224 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -16.943 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -344.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.609557 (E_RNA) where: Base-Base interactions energy: -231.489 where: short stacking energy: -101.885 Base-Backbone interact. energy: 0.381 local terms energy: -119.501479 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -325.402980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.198014 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.138 local terms energy: -104.860291 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -302.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.781350 (E_RNA) where: Base-Base interactions energy: -204.818 where: short stacking energy: -86.911 Base-Backbone interact. energy: -1.025 local terms energy: -101.939146 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -17.739 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -280.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.164440 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -73.196 Base-Backbone interact. energy: -0.164 local terms energy: -105.277202 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 8.043 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -458.502581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303327 (E_RNA) where: Base-Base interactions energy: -325.966 where: short stacking energy: -114.180 Base-Backbone interact. energy: -2.323 local terms energy: -137.014355 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 6.801 (S_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: 323 Temperature: 0.950000 Total energy: -451.754001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.754001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.098395 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -130.185 Base-Backbone interact. energy: 0.958 local terms energy: -150.135773 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -33.121 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -408.617159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.820549 (E_RNA) where: Base-Base interactions energy: -289.737 where: short stacking energy: -135.412 Base-Backbone interact. energy: -1.995 local terms energy: -124.088543 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -392.288340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.288340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.064182 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.863 local terms energy: -137.613636 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -373.805420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.260833 (E_RNA) where: Base-Base interactions energy: -245.740 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.716 local terms energy: -128.804688 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 1.455 (S_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: 323 Temperature: 1.150000 Total energy: -358.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.830956 (E_RNA) where: Base-Base interactions energy: -244.762 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.171 local terms energy: -115.897932 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 2.323 (S_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: 323 Temperature: 1.200000 Total energy: -344.895540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.895540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967961 (E_RNA) where: Base-Base interactions energy: -223.899 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.689 local terms energy: -126.379968 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -24.467 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -325.705076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.705076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.874972 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -94.822 Base-Backbone interact. energy: -1.685 local terms energy: -132.370393 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 5.170 (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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -309.034641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.348120 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.006 local terms energy: -111.985882 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -287.402335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.289691 (E_RNA) where: Base-Base interactions energy: -178.120 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.808 local terms energy: -112.361482 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -17.565 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -465.810561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.067856 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.761 local terms energy: -140.626000 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -450.467808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.598045 (E_RNA) where: Base-Base interactions energy: -321.072 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.833 local terms energy: -134.693155 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -408.525106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519822 (E_RNA) where: Base-Base interactions energy: -293.625 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.476 local terms energy: -120.418983 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -414.367652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.367652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.936148 (E_RNA) where: Base-Base interactions energy: -289.018 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.750 local terms energy: -125.167670 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -19.880 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -368.939270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.939270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.984260 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -107.164 Base-Backbone interact. energy: -1.519 local terms energy: -128.002566 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -364.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.906945 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.266 local terms energy: -135.269385 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -21.211 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -360.720812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.720812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110291 (E_RNA) where: Base-Base interactions energy: -241.245 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.897 local terms energy: -124.967787 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -22.963 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -318.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.262423 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -96.605 Base-Backbone interact. energy: -1.946 local terms energy: -111.087165 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -292.145682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.145682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.110778 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -82.399 Base-Backbone interact. energy: 2.645 local terms energy: -103.156702 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 5.965 (S_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: 324 Temperature: 1.350000 Total energy: -283.962255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.962255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.101896 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -74.374 Base-Backbone interact. energy: 1.741 local terms energy: -104.845071 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -469.506128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748158 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.762 local terms energy: -150.140413 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -28.582 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -450.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.482873 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -119.619 Base-Backbone interact. energy: -1.699 local terms energy: -143.359857 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -406.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.729586 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.737 local terms energy: -150.433676 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -31.811 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -415.542779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.542779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.497859 (E_RNA) where: Base-Base interactions energy: -277.331 where: short stacking energy: -122.668 Base-Backbone interact. energy: -0.058 local terms energy: -139.108661 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -29.477 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -356.013399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.013399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.876523 (E_RNA) where: Base-Base interactions energy: -239.177 where: short stacking energy: -90.150 Base-Backbone interact. energy: -1.331 local terms energy: -119.367929 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -23.202 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -365.791878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.791878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.925878 (E_RNA) where: Base-Base interactions energy: -241.377 where: short stacking energy: -109.898 Base-Backbone interact. energy: 0.303 local terms energy: -128.851843 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.807 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -339.541197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.837979 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -98.644 Base-Backbone interact. energy: 0.670 local terms energy: -122.615904 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 4.297 (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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -341.188102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298521 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -96.008 Base-Backbone interact. energy: -1.370 local terms energy: -109.554015 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -317.979882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.546348 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -86.342 Base-Backbone interact. energy: -2.702 local terms energy: -109.746924 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -299.782455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.782455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.967811 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.627 local terms energy: -122.523895 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 5.185 (S_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: 326 Temperature: 0.900000 Total energy: -462.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.006463 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.869 local terms energy: -146.740026 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -34.776 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -458.382996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.382996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.779619 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.043 local terms energy: -138.882050 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -27.652 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -409.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.177851 (E_RNA) where: Base-Base interactions energy: -284.377 where: short stacking energy: -108.460 Base-Backbone interact. energy: -1.284 local terms energy: -125.516235 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -382.454094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280468 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -106.515 Base-Backbone interact. energy: -1.410 local terms energy: -116.824635 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -370.330009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.258797 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -112.197 Base-Backbone interact. energy: 1.422 local terms energy: -123.745000 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -30.281 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -372.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546124 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -96.533 Base-Backbone interact. energy: -1.118 local terms energy: -128.883242 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -24.420 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -329.649670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.649670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.079407 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -86.789 Base-Backbone interact. energy: -2.281 local terms energy: -119.418170 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -15.442 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -336.914571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469162 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.735 local terms energy: -122.339923 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -343.247112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.404527 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -102.573 Base-Backbone interact. energy: -1.050 local terms energy: -111.453268 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -295.103248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.103248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.729156 (E_RNA) where: Base-Base interactions energy: -208.964 where: short stacking energy: -95.398 Base-Backbone interact. energy: -1.510 local terms energy: -91.255729 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -470.815202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671789 (E_RNA) where: Base-Base interactions energy: -337.938 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.056 local terms energy: -137.677457 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -30.015 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -430.911308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.911308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.975742 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.726 local terms energy: -127.205619 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -388.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619024 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -110.479 Base-Backbone interact. energy: -1.291 local terms energy: -120.329464 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -389.147669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840955 (E_RNA) where: Base-Base interactions energy: -249.599 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.016 local terms energy: -141.225437 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -25.978 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -409.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373122 (E_RNA) where: Base-Base interactions energy: -286.801 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.409 local terms energy: -127.162914 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -26.029 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -370.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.896677 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.270 local terms energy: -126.980462 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 1.716 (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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -346.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039950 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -81.660 Base-Backbone interact. energy: 0.417 local terms energy: -119.736029 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -22.361 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -324.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.732065 (E_RNA) where: Base-Base interactions energy: -211.601 where: short stacking energy: -87.046 Base-Backbone interact. energy: -1.413 local terms energy: -112.717892 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -322.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.862062 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -81.828 Base-Backbone interact. energy: 0.438 local terms energy: -125.078864 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -19.733 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -314.175381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.371593 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -97.031 Base-Backbone interact. energy: 0.101 local terms energy: -113.363630 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -451.101969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.101969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508431 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.407 local terms energy: -127.624373 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -432.177677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.177677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429804 (E_RNA) where: Base-Base interactions energy: -296.538 where: short stacking energy: -123.234 Base-Backbone interact. energy: -1.222 local terms energy: -134.669554 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -400.995828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.995828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633474 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -103.968 Base-Backbone interact. energy: 1.460 local terms energy: -132.119019 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -24.193 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -398.044743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.044743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.261198 (E_RNA) where: Base-Base interactions energy: -273.290 where: short stacking energy: -120.713 Base-Backbone interact. energy: -1.083 local terms energy: -123.887532 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -21.887 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -376.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.326583 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -109.251 Base-Backbone interact. energy: -1.579 local terms energy: -122.585457 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -359.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.829409 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -93.105 Base-Backbone interact. energy: 0.264 local terms energy: -119.985025 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -343.203245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.203245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.774931 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -93.001 Base-Backbone interact. energy: -1.149 local terms energy: -119.812877 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -26.730 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -336.320973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.358217 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -104.020 Base-Backbone interact. energy: -1.084 local terms energy: -117.640190 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -23.709 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -324.634598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.634598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981644 (E_RNA) where: Base-Base interactions energy: -219.049 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.273 local terms energy: -107.658770 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -296.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429761 (E_RNA) where: Base-Base interactions energy: -192.543 where: short stacking energy: -82.074 Base-Backbone interact. energy: -1.447 local terms energy: -108.440395 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 5.745 (S_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: 329 Temperature: 0.900000 Total energy: -465.502706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.502706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253794 (E_RNA) where: Base-Base interactions energy: -322.056 where: short stacking energy: -113.703 Base-Backbone interact. energy: -2.325 local terms energy: -148.872566 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -430.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120720 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -117.858 Base-Backbone interact. energy: 0.261 local terms energy: -139.051174 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -401.542021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.542021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.266484 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.532 local terms energy: -145.372745 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -30.757 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -386.629484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753096 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.528 local terms energy: -116.073218 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -374.788918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.703122 (E_RNA) where: Base-Base interactions energy: -268.170 where: short stacking energy: -94.699 Base-Backbone interact. energy: -2.619 local terms energy: -114.914646 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -356.501873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.266887 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -107.139 Base-Backbone interact. energy: 1.236 local terms energy: -116.593122 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -357.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.713573 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -101.710 Base-Backbone interact. energy: 0.252 local terms energy: -120.553359 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -325.883996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.883996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.395967 (E_RNA) where: Base-Base interactions energy: -220.426 where: short stacking energy: -104.167 Base-Backbone interact. energy: -1.710 local terms energy: -107.259433 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 3.512 (S_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: 329 Temperature: 1.300000 Total energy: -341.674400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.674400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754744 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -97.422 Base-Backbone interact. energy: 0.118 local terms energy: -125.292310 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -341.992093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.992093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.411213 (E_RNA) where: Base-Base interactions energy: -224.124 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.617 local terms energy: -119.670491 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -34.161 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -459.332524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692120 (E_RNA) where: Base-Base interactions energy: -325.961 where: short stacking energy: -127.637 Base-Backbone interact. energy: -2.146 local terms energy: -137.584691 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -435.101965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.101965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.292808 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.701 local terms energy: -135.464231 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -30.557 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -403.896721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.298962 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -107.892 Base-Backbone interact. energy: -1.228 local terms energy: -143.637589 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -29.126 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -377.200491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.502325 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -106.777 Base-Backbone interact. energy: -1.451 local terms energy: -132.409362 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -350.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.471638 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.749 local terms energy: -121.316976 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -337.703789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.352457 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -104.895 Base-Backbone interact. energy: -1.107 local terms energy: -113.227435 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -357.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018657 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -108.601 Base-Backbone interact. energy: 2.451 local terms energy: -115.947641 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 7.170 (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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -332.107298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.107298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.910154 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -93.773 Base-Backbone interact. energy: -1.274 local terms energy: -112.529497 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -19.597 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -322.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850947 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -94.506 Base-Backbone interact. energy: -1.218 local terms energy: -105.667007 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -326.320041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.320041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.648316 (E_RNA) where: Base-Base interactions energy: -222.906 where: short stacking energy: -91.429 Base-Backbone interact. energy: -1.117 local terms energy: -103.625002 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -461.711426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916277 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -122.858 Base-Backbone interact. energy: -1.456 local terms energy: -136.336506 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -30.113 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -432.678708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.678708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.773160 (E_RNA) where: Base-Base interactions energy: -285.484 where: short stacking energy: -119.126 Base-Backbone interact. energy: -1.551 local terms energy: -145.738787 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -415.137789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.137789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.429347 (E_RNA) where: Base-Base interactions energy: -284.083 where: short stacking energy: -116.038 Base-Backbone interact. energy: -1.118 local terms energy: -131.227500 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -365.208426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631953 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -99.935 Base-Backbone interact. energy: -1.041 local terms energy: -132.512825 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -377.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127748 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -106.554 Base-Backbone interact. energy: -1.546 local terms energy: -140.889499 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -349.213100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.366501 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -86.111 Base-Backbone interact. energy: -1.892 local terms energy: -120.513221 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -19.022 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -347.073876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.142505 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.899 local terms energy: -114.811570 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -339.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.187657 (E_RNA) where: Base-Base interactions energy: -220.765 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.851 local terms energy: -118.571671 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -319.773570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.773570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872729 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.749 local terms energy: -108.706723 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -303.241703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.813767 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -75.431 Base-Backbone interact. energy: -1.135 local terms energy: -98.304616 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -467.840327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908107 (E_RNA) where: Base-Base interactions energy: -328.144 where: short stacking energy: -126.318 Base-Backbone interact. energy: -1.512 local terms energy: -145.251772 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -443.744239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.744239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.943238 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -117.576 Base-Backbone interact. energy: -1.944 local terms energy: -142.635446 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -26.601 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -415.287511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321612 (E_RNA) where: Base-Base interactions energy: -287.611 where: short stacking energy: -112.031 Base-Backbone interact. energy: -1.341 local terms energy: -126.369581 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -379.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.086802 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.715 local terms energy: -131.595051 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -360.670064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.670064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.194732 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.633 local terms energy: -122.956654 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -19.413 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -349.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.518943 (E_RNA) where: Base-Base interactions energy: -222.898 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.520 local terms energy: -136.100312 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -390.430274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126282 (E_RNA) where: Base-Base interactions energy: -278.022 where: short stacking energy: -102.498 Base-Backbone interact. energy: -1.324 local terms energy: -111.780284 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -316.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530065 (E_RNA) where: Base-Base interactions energy: -207.835 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.591 local terms energy: -111.103835 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -17.335 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -324.209565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.209565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.604981 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -79.499 Base-Backbone interact. energy: 0.186 local terms energy: -124.680317 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -293.560610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.560610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.705820 (E_RNA) where: Base-Base interactions energy: -193.446 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.474 local terms energy: -103.785866 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -467.825373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947948 (E_RNA) where: Base-Base interactions energy: -327.191 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.327 local terms energy: -144.430202 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -438.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.379799 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.899 local terms energy: -130.292587 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -417.260602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.260602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.585165 (E_RNA) where: Base-Base interactions energy: -282.155 where: short stacking energy: -120.805 Base-Backbone interact. energy: -1.090 local terms energy: -135.340231 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -28.528 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -402.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.147191 (E_RNA) where: Base-Base interactions energy: -277.556 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.268 local terms energy: -129.322818 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -18.726 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -364.025699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.025699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168019 (E_RNA) where: Base-Base interactions energy: -251.468 where: short stacking energy: -96.665 Base-Backbone interact. energy: 0.300 local terms energy: -112.999454 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -387.127810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.127810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543691 (E_RNA) where: Base-Base interactions energy: -265.634 where: short stacking energy: -96.048 Base-Backbone interact. energy: 0.423 local terms energy: -123.332566 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 1.416 (S_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: 333 Temperature: 1.200000 Total energy: -336.668078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.668078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690818 (E_RNA) where: Base-Base interactions energy: -224.474 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.559 local terms energy: -117.657128 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -329.713588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.713588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.985866 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.734 local terms energy: -119.528609 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -314.225251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.225251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.953885 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.482 local terms energy: -108.549335 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -18.216 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -312.436920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.673339 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -87.486 Base-Backbone interact. energy: -2.186 local terms energy: -96.876296 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -466.453708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.453708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.055787 (E_RNA) where: Base-Base interactions energy: -326.962 where: short stacking energy: -110.716 Base-Backbone interact. energy: -1.510 local terms energy: -142.583955 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 4.602 (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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -419.090241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.090241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.447615 (E_RNA) where: Base-Base interactions energy: -296.198 where: short stacking energy: -115.259 Base-Backbone interact. energy: -3.297 local terms energy: -119.952619 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -424.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.867243 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -124.397 Base-Backbone interact. energy: 0.220 local terms energy: -129.702588 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -398.663302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.787023 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.750 local terms energy: -127.271643 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -402.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.681914 (E_RNA) where: Base-Base interactions energy: -294.162 where: short stacking energy: -105.641 Base-Backbone interact. energy: 0.503 local terms energy: -111.023152 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 1.798 (S_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: 334 Temperature: 1.150000 Total energy: -346.937776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.937776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.269244 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -95.244 Base-Backbone interact. energy: 1.213 local terms energy: -115.708884 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -22.155 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -339.356336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.356336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715673 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -92.980 Base-Backbone interact. energy: -1.608 local terms energy: -122.407001 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -323.897103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.897103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519036 (E_RNA) where: Base-Base interactions energy: -219.438 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.351 local terms energy: -111.730643 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 7.622 (S_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: 334 Temperature: 1.300000 Total energy: -308.646333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.646333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.455470 (E_RNA) where: Base-Base interactions energy: -202.837 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.416 local terms energy: -108.202391 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -14.816 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -289.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.539100 (E_RNA) where: Base-Base interactions energy: -182.775 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.639 local terms energy: -110.125543 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -467.969985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.835042 (E_RNA) where: Base-Base interactions energy: -325.934 where: short stacking energy: -125.560 Base-Backbone interact. energy: -3.340 local terms energy: -144.561100 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.475 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -421.561175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.561175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.941475 (E_RNA) where: Base-Base interactions energy: -280.507 where: short stacking energy: -115.247 Base-Backbone interact. energy: -1.631 local terms energy: -139.803410 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -429.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.961750 (E_RNA) where: Base-Base interactions energy: -301.201 where: short stacking energy: -116.810 Base-Backbone interact. energy: 0.646 local terms energy: -132.406497 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 3.236 (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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -395.144806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.144806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.220186 (E_RNA) where: Base-Base interactions energy: -267.208 where: short stacking energy: -108.597 Base-Backbone interact. energy: -1.240 local terms energy: -126.772256 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -372.208517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.208517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744271 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.978 local terms energy: -108.000077 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -339.233266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.233266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.143265 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -91.015 Base-Backbone interact. energy: -2.277 local terms energy: -114.450371 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -20.013 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -345.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.889218 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -105.787 Base-Backbone interact. energy: 2.534 local terms energy: -119.124678 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -25.069 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -342.429554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.682066 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.246 local terms energy: -110.291457 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -325.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669028 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -95.300 Base-Backbone interact. energy: 5.116 local terms energy: -112.969400 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -21.388 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -315.563342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.466498 (E_RNA) where: Base-Base interactions energy: -212.502 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.088 local terms energy: -102.876769 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -477.981082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529248 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.939 local terms energy: -138.453565 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -443.209417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.209417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451122 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.342 local terms energy: -136.613859 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -425.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.564643 (E_RNA) where: Base-Base interactions energy: -303.801 where: short stacking energy: -115.929 Base-Backbone interact. energy: -1.362 local terms energy: -127.400898 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -387.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182900 (E_RNA) where: Base-Base interactions energy: -253.639 where: short stacking energy: -87.146 Base-Backbone interact. energy: 1.973 local terms energy: -136.517048 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -22.024 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -358.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.528759 (E_RNA) where: Base-Base interactions energy: -243.919 where: short stacking energy: -112.226 Base-Backbone interact. energy: -2.151 local terms energy: -118.458702 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 5.927 (S_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: 336 Temperature: 1.150000 Total energy: -337.063344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.063344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.777809 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.822 local terms energy: -117.076684 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -12.455 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -355.063706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.063706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009695 (E_RNA) where: Base-Base interactions energy: -241.985 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.691 local terms energy: -121.333538 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 8.946 (S_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: 336 Temperature: 1.250000 Total energy: -317.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.962254 (E_RNA) where: Base-Base interactions energy: -209.998 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.651 local terms energy: -112.313413 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -294.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.017603 (E_RNA) where: Base-Base interactions energy: -208.669 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.557 local terms energy: -87.791256 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -297.957825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.957825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.563478 (E_RNA) where: Base-Base interactions energy: -204.398 where: short stacking energy: -82.787 Base-Backbone interact. energy: 1.436 local terms energy: -98.601472 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -12.632 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -463.060198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.060198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.324241 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -135.892 Base-Backbone interact. energy: 0.677 local terms energy: -144.692109 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 6.264 (S_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: 337 Temperature: 0.950000 Total energy: -443.060862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371544 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.484 local terms energy: -130.183567 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -434.774405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.774405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.149746 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.852 local terms energy: -134.631158 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -32.545 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -390.712502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.712502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.315293 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -99.727 Base-Backbone interact. energy: -1.274 local terms energy: -121.525544 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 3.603 (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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -376.246857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.246857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129503 (E_RNA) where: Base-Base interactions energy: -248.948 where: short stacking energy: -103.287 Base-Backbone interact. energy: -1.016 local terms energy: -130.166412 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -373.401985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.401985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.744568 (E_RNA) where: Base-Base interactions energy: -253.561 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.339 local terms energy: -124.843822 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -325.631964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677473 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -85.991 Base-Backbone interact. energy: 1.219 local terms energy: -125.183965 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -324.579889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.579889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.653850 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -97.603 Base-Backbone interact. energy: 0.490 local terms energy: -108.027727 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -327.281357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.061329 (E_RNA) where: Base-Base interactions energy: -215.580 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.428 local terms energy: -112.053106 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -275.621188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.621188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.004080 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -62.249 Base-Backbone interact. energy: -0.465 local terms energy: -112.634908 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 8.383 (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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -472.296891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.296891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958415 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -137.892 Base-Backbone interact. energy: -1.492 local terms energy: -151.865171 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -436.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.591249 (E_RNA) where: Base-Base interactions energy: -296.324 where: short stacking energy: -115.983 Base-Backbone interact. energy: -1.182 local terms energy: -139.085976 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -411.926572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.926572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400123 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -124.944 Base-Backbone interact. energy: 0.558 local terms energy: -132.357503 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -385.500816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.500816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982519 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.601 local terms energy: -136.063829 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -383.952675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.952675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585057 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -110.388 Base-Backbone interact. energy: 0.356 local terms energy: -117.966013 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -19.293 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -353.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.170449 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -95.668 Base-Backbone interact. energy: -1.040 local terms energy: -130.510965 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 6.456 (S_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: 338 Temperature: 1.200000 Total energy: -331.776088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.776088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.874369 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -98.302 Base-Backbone interact. energy: -1.163 local terms energy: -120.033847 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -316.048084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.048084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.633707 (E_RNA) where: Base-Base interactions energy: -211.460 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.916 local terms energy: -104.258423 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -313.117565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.117565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.722938 (E_RNA) where: Base-Base interactions energy: -215.605 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.513 local terms energy: -97.604738 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -278.468838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.837728 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -78.904 Base-Backbone interact. energy: -1.692 local terms energy: -94.502271 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 3.369 (S_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: 339 Temperature: 0.900000 Total energy: -467.137995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305886 (E_RNA) where: Base-Base interactions energy: -339.872 where: short stacking energy: -117.407 Base-Backbone interact. energy: -1.691 local terms energy: -132.743291 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -444.785598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.785598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.962370 (E_RNA) where: Base-Base interactions energy: -313.533 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.764 local terms energy: -130.665725 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -404.679930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.679930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.568210 (E_RNA) where: Base-Base interactions energy: -276.325 where: short stacking energy: -101.424 Base-Backbone interact. energy: -1.032 local terms energy: -129.211745 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -381.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.941003 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -103.235 Base-Backbone interact. energy: 0.485 local terms energy: -126.548413 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -368.966686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.855647 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.702 local terms energy: -125.080303 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -30.429 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -355.042059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797980 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.457 local terms energy: -120.076758 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -342.987376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.882254 (E_RNA) where: Base-Base interactions energy: -237.191 where: short stacking energy: -102.482 Base-Backbone interact. energy: -1.240 local terms energy: -105.450735 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -26.358 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -333.976643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.976643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.659336 (E_RNA) where: Base-Base interactions energy: -208.590 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.051 local terms energy: -126.017805 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -21.806 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -310.506325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.506325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841510 (E_RNA) where: Base-Base interactions energy: -205.037 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.235 local terms energy: -109.570354 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -290.600613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.807425 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -62.243 Base-Backbone interact. energy: -0.557 local terms energy: -92.752628 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -459.412197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.412197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.544927 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -125.718 Base-Backbone interact. energy: -1.755 local terms energy: -144.341747 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 7.133 (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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -430.184214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.184214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.363330 (E_RNA) where: Base-Base interactions energy: -292.946 where: short stacking energy: -119.610 Base-Backbone interact. energy: -1.642 local terms energy: -135.775179 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -405.974351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.286853 (E_RNA) where: Base-Base interactions energy: -283.730 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.972 local terms energy: -123.583987 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 2.313 (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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -404.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.124604 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -111.603 Base-Backbone interact. energy: -1.547 local terms energy: -130.007105 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -386.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.820729 (E_RNA) where: Base-Base interactions energy: -261.723 where: short stacking energy: -107.578 Base-Backbone interact. energy: -1.063 local terms energy: -129.034453 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -26.613 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -342.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.699696 (E_RNA) where: Base-Base interactions energy: -225.303 where: short stacking energy: -90.000 Base-Backbone interact. energy: -1.026 local terms energy: -118.370884 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -22.292 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -351.113771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.113771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.326425 (E_RNA) where: Base-Base interactions energy: -233.415 where: short stacking energy: -79.441 Base-Backbone interact. energy: 0.350 local terms energy: -119.261331 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -326.421780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.421780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339338 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -97.543 Base-Backbone interact. energy: 0.645 local terms energy: -118.941414 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -20.141 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -324.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.078869 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.563 local terms energy: -105.726580 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -22.452 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -303.277895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739005 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.875 local terms energy: -110.020424 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -15.465 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -467.472297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.472297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828781 (E_RNA) where: Base-Base interactions energy: -331.355 where: short stacking energy: -123.782 Base-Backbone interact. energy: -1.653 local terms energy: -140.820123 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -432.066795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.066795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.506186 (E_RNA) where: Base-Base interactions energy: -290.559 where: short stacking energy: -113.814 Base-Backbone interact. energy: -1.110 local terms energy: -140.837981 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -29.945 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -432.262007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.262007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.024965 (E_RNA) where: Base-Base interactions energy: -293.222 where: short stacking energy: -111.312 Base-Backbone interact. energy: 0.706 local terms energy: -141.509057 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -396.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.635254 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -108.893 Base-Backbone interact. energy: 6.285 local terms energy: -135.587278 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -381.328842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502841 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -119.560 Base-Backbone interact. energy: -1.345 local terms energy: -130.401948 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -356.266838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.266838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.035615 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -98.593 Base-Backbone interact. energy: 0.881 local terms energy: -119.629582 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 2.769 (S_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: 341 Temperature: 1.200000 Total energy: -317.561701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.561701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.462706 (E_RNA) where: Base-Base interactions energy: -201.415 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.285 local terms energy: -117.762604 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -340.378943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.378943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.066780 (E_RNA) where: Base-Base interactions energy: -219.218 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.876 local terms energy: -120.973440 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -22.809 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -318.878952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832735 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -92.105 Base-Backbone interact. energy: -2.838 local terms energy: -115.429415 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -303.674434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.674434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671586 (E_RNA) where: Base-Base interactions energy: -205.910 where: short stacking energy: -73.594 Base-Backbone interact. energy: 2.560 local terms energy: -101.321257 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -466.584348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.584348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235491 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -114.717 Base-Backbone interact. energy: -2.799 local terms energy: -131.361305 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -432.524343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.524343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719661 (E_RNA) where: Base-Base interactions energy: -295.362 where: short stacking energy: -110.913 Base-Backbone interact. energy: 4.084 local terms energy: -141.441409 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -441.459437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.459437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.692588 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.827 local terms energy: -133.251041 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -400.066610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.066610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605303 (E_RNA) where: Base-Base interactions energy: -268.196 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.829 local terms energy: -132.579396 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -377.767595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.767595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446312 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.898 local terms energy: -140.926411 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 5.679 (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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -345.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388402 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.900 local terms energy: -113.958006 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -22.960 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -330.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974491 (E_RNA) where: Base-Base interactions energy: -207.012 where: short stacking energy: -98.342 Base-Backbone interact. energy: 0.117 local terms energy: -128.079503 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -315.925692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394665 (E_RNA) where: Base-Base interactions energy: -210.274 where: short stacking energy: -77.989 Base-Backbone interact. energy: -1.189 local terms energy: -104.932423 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -300.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902058 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.987 local terms energy: -112.667993 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -15.392 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -304.609760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792186 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -83.587 Base-Backbone interact. energy: -1.277 local terms energy: -112.954343 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -12.284 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: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -468.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123944 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -112.142 Base-Backbone interact. energy: -1.402 local terms energy: -140.585403 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -29.425 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -444.942560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.942560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.615650 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -118.642 Base-Backbone interact. energy: 1.419 local terms energy: -145.636709 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -429.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.086749 (E_RNA) where: Base-Base interactions energy: -296.607 where: short stacking energy: -109.936 Base-Backbone interact. energy: -2.164 local terms energy: -133.314908 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -383.713975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.713975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.618844 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -98.081 Base-Backbone interact. energy: -2.204 local terms energy: -128.579577 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -26.603 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -389.880173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.880173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110454 (E_RNA) where: Base-Base interactions energy: -270.264 where: short stacking energy: -93.691 Base-Backbone interact. energy: 0.460 local terms energy: -120.306964 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -338.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.975793 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -89.734 Base-Backbone interact. energy: 0.034 local terms energy: -114.437314 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -330.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888381 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -93.565 Base-Backbone interact. energy: -1.282 local terms energy: -124.305215 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 3.713 (S_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: 343 Temperature: 1.250000 Total energy: -300.094819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.094819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.587139 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -94.699 Base-Backbone interact. energy: 2.132 local terms energy: -101.491826 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 8.492 (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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -335.302260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.302260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.069798 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.278 local terms energy: -126.111614 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.468 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -301.154255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.154255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.596307 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.815 local terms energy: -95.986562 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 9.442 (S_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: 344 Temperature: 0.900000 Total energy: -466.057306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.542419 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -117.608 Base-Backbone interact. energy: -1.048 local terms energy: -132.388023 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -441.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.441743 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.484 local terms energy: -133.411550 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -421.590763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.198197 (E_RNA) where: Base-Base interactions energy: -287.273 where: short stacking energy: -113.254 Base-Backbone interact. energy: 1.111 local terms energy: -137.036128 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -396.775381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.775381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124962 (E_RNA) where: Base-Base interactions energy: -277.163 where: short stacking energy: -113.157 Base-Backbone interact. energy: -1.047 local terms energy: -124.914779 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 6.350 (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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -397.565784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.565784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.288799 (E_RNA) where: Base-Base interactions energy: -282.397 where: short stacking energy: -117.930 Base-Backbone interact. energy: 0.678 local terms energy: -121.569872 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 5.723 (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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -342.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.514906 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -97.653 Base-Backbone interact. energy: -2.463 local terms energy: -121.870156 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -331.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920345 (E_RNA) where: Base-Base interactions energy: -240.426 where: short stacking energy: -99.491 Base-Backbone interact. energy: -2.630 local terms energy: -94.864146 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -21.464 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -320.192930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.501900 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -92.290 Base-Backbone interact. energy: -1.099 local terms energy: -100.445777 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.402 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -308.028880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.028880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613990 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -90.000 Base-Backbone interact. energy: 2.348 local terms energy: -109.652740 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -15.619 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -307.821395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.821395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725481 (E_RNA) where: Base-Base interactions energy: -215.055 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.678 local terms energy: -96.992516 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 4.904 (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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -470.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.064993 (E_RNA) where: Base-Base interactions energy: -342.263 where: short stacking energy: -120.082 Base-Backbone interact. energy: -1.189 local terms energy: -132.613072 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -430.892555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.217691 (E_RNA) where: Base-Base interactions energy: -309.859 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.933 local terms energy: -120.425748 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -423.750596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.493026 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.311 local terms energy: -134.171899 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -429.860999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.860999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.809473 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.461 local terms energy: -142.292126 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -380.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961236 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -102.930 Base-Backbone interact. energy: -3.640 local terms energy: -121.652879 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -21.875 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -345.635734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.635734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.535372 (E_RNA) where: Base-Base interactions energy: -235.997 where: short stacking energy: -96.376 Base-Backbone interact. energy: -1.267 local terms energy: -113.270973 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -343.113508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.113508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.458515 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -111.458 Base-Backbone interact. energy: -1.107 local terms energy: -115.533656 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -25.162 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -332.322666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699381 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -99.212 Base-Backbone interact. energy: 4.415 local terms energy: -121.184238 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -320.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.466247 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -83.891 Base-Backbone interact. energy: -1.470 local terms energy: -110.097471 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 4.128 (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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -301.183125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.093591 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -82.406 Base-Backbone interact. energy: -1.055 local terms energy: -98.060564 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -440.431493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.431493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164793 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -107.200 Base-Backbone interact. energy: -2.058 local terms energy: -129.063623 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -26.583 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -450.985776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.985776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.999435 (E_RNA) where: Base-Base interactions energy: -312.186 where: short stacking energy: -124.750 Base-Backbone interact. energy: 1.723 local terms energy: -141.536649 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -419.182042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.182042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.433969 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.410 local terms energy: -141.504870 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -405.808436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.808436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.354904 (E_RNA) where: Base-Base interactions energy: -272.581 where: short stacking energy: -103.250 Base-Backbone interact. energy: 0.482 local terms energy: -135.256545 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -30.469 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -407.921680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.921680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193248 (E_RNA) where: Base-Base interactions energy: -283.325 where: short stacking energy: -112.061 Base-Backbone interact. energy: 6.721 local terms energy: -131.589514 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -350.981363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.981363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.638737 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.634 local terms energy: -116.247685 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -24.667 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -348.537436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.537436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.949828 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -83.685 Base-Backbone interact. energy: -1.104 local terms energy: -123.916948 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -331.719115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171747 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -97.888 Base-Backbone interact. energy: 0.879 local terms energy: -117.333880 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -288.115672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.115672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183389 (E_RNA) where: Base-Base interactions energy: -200.331 where: short stacking energy: -76.679 Base-Backbone interact. energy: -1.041 local terms energy: -88.811504 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -297.651612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.651612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165515 (E_RNA) where: Base-Base interactions energy: -194.446 where: short stacking energy: -81.506 Base-Backbone interact. energy: -1.714 local terms energy: -112.005335 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 10.514 (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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -444.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.908990 (E_RNA) where: Base-Base interactions energy: -309.541 where: short stacking energy: -116.246 Base-Backbone interact. energy: -1.120 local terms energy: -140.247563 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -444.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514942 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.868 local terms energy: -129.968929 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -407.910991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.910991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211276 (E_RNA) where: Base-Base interactions energy: -277.911 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.067 local terms energy: -134.234158 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -383.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874090 (E_RNA) where: Base-Base interactions energy: -261.031 where: short stacking energy: -117.415 Base-Backbone interact. energy: 1.171 local terms energy: -125.014241 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -419.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361572 (E_RNA) where: Base-Base interactions energy: -287.584 where: short stacking energy: -124.985 Base-Backbone interact. energy: -1.433 local terms energy: -136.344571 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 5.980 (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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -343.046042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.046042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.088538 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -104.820 Base-Backbone interact. energy: -1.007 local terms energy: -119.877704 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -320.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.750476 (E_RNA) where: Base-Base interactions energy: -206.601 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.607 local terms energy: -114.542150 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -18.754 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -309.640908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181141 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -83.652 Base-Backbone interact. energy: -1.139 local terms energy: -103.894500 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -309.662312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.662312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.438498 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -92.232 Base-Backbone interact. energy: 2.264 local terms energy: -108.149454 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -297.025098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.334559 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -75.443 Base-Backbone interact. energy: 0.865 local terms energy: -115.023114 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -15.945 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -459.742476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.679584 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.463 local terms energy: -143.133646 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -29.040 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -443.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.514161 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.615 local terms energy: -119.602786 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -403.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.487719 (E_RNA) where: Base-Base interactions energy: -284.660 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.874 local terms energy: -118.953615 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -374.291304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.981162 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -120.547 Base-Backbone interact. energy: -1.475 local terms energy: -126.557640 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -412.772011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.772011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.482575 (E_RNA) where: Base-Base interactions energy: -291.965 where: short stacking energy: -116.852 Base-Backbone interact. energy: 0.543 local terms energy: -125.060275 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -354.643882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.643882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791381 (E_RNA) where: Base-Base interactions energy: -252.208 where: short stacking energy: -109.389 Base-Backbone interact. energy: 4.067 local terms energy: -107.650829 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -333.929672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.929672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.394893 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.616 local terms energy: -116.861130 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -20.368 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: 348 Temperature: 1.250000 Total energy: -320.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.046040 (E_RNA) where: Base-Base interactions energy: -224.900 where: short stacking energy: -85.366 Base-Backbone interact. energy: -2.371 local terms energy: -93.774663 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -304.457354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152883 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -81.558 Base-Backbone interact. energy: -1.188 local terms energy: -105.426122 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -313.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.811835 (E_RNA) where: Base-Base interactions energy: -195.059 where: short stacking energy: -79.563 Base-Backbone interact. energy: -1.327 local terms energy: -121.425246 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -454.670344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736139 (E_RNA) where: Base-Base interactions energy: -316.662 where: short stacking energy: -119.684 Base-Backbone interact. energy: 1.175 local terms energy: -140.248970 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -437.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.565690 (E_RNA) where: Base-Base interactions energy: -297.164 where: short stacking energy: -127.341 Base-Backbone interact. energy: 1.108 local terms energy: -145.510050 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 3.876 (S_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: 349 Temperature: 1.000000 Total energy: -426.434141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.434141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.668090 (E_RNA) where: Base-Base interactions energy: -288.952 where: short stacking energy: -101.918 Base-Backbone interact. energy: -3.385 local terms energy: -135.330650 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -24.749 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -400.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.066931 (E_RNA) where: Base-Base interactions energy: -277.745 where: short stacking energy: -116.657 Base-Backbone interact. energy: 2.905 local terms energy: -130.227170 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -373.901217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300839 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.335 local terms energy: -120.885142 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -337.395958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.395958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506354 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -96.035 Base-Backbone interact. energy: 3.619 local terms energy: -123.276574 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -348.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.334955 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -100.164 Base-Backbone interact. energy: 1.344 local terms energy: -115.199439 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -345.537375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.940509 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -101.062 Base-Backbone interact. energy: 0.204 local terms energy: -114.814192 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -300.959653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.959653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.243590 (E_RNA) where: Base-Base interactions energy: -202.649 where: short stacking energy: -87.130 Base-Backbone interact. energy: -1.539 local terms energy: -100.056088 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -18.050 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -302.960132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.960132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083118 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -87.333 Base-Backbone interact. energy: -1.048 local terms energy: -91.828960 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -449.938573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.938573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.256382 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.412 local terms energy: -149.819480 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -436.759200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041636 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.468 local terms energy: -127.698264 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -436.113213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.113213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.433998 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -109.907 Base-Backbone interact. energy: -1.460 local terms energy: -122.255925 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -33.079 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -390.547714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.766335 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -111.428 Base-Backbone interact. energy: -1.721 local terms energy: -125.041184 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -27.309 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -357.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286390 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.233 local terms energy: -122.453337 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -348.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699091 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -103.113 Base-Backbone interact. energy: -1.125 local terms energy: -123.228778 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -22.002 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -338.975375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821041 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.571 local terms energy: -108.096451 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -326.527362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240024 (E_RNA) where: Base-Base interactions energy: -208.892 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.106 local terms energy: -119.242745 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 1.713 (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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -345.007260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.007260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.486561 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -90.632 Base-Backbone interact. energy: 4.039 local terms energy: -117.900036 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -22.322 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -290.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.882982 (E_RNA) where: Base-Base interactions energy: -201.763 where: short stacking energy: -81.988 Base-Backbone interact. energy: -1.346 local terms energy: -88.773426 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -453.330127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.330127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804824 (E_RNA) where: Base-Base interactions energy: -314.180 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.544 local terms energy: -143.081053 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -458.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865446 (E_RNA) where: Base-Base interactions energy: -313.681 where: short stacking energy: -117.467 Base-Backbone interact. energy: -1.153 local terms energy: -144.031458 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -435.291072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.291072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.422029 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -108.941 Base-Backbone interact. energy: 0.107 local terms energy: -128.714880 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -27.057 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -423.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.929434 (E_RNA) where: Base-Base interactions energy: -299.898 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.338 local terms energy: -127.693696 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -367.423156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.423156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.836096 (E_RNA) where: Base-Base interactions energy: -233.532 where: short stacking energy: -98.019 Base-Backbone interact. energy: 1.479 local terms energy: -135.783243 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -355.615408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.615408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.587084 (E_RNA) where: Base-Base interactions energy: -224.243 where: short stacking energy: -99.991 Base-Backbone interact. energy: -1.514 local terms energy: -130.830690 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -30.857 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -373.610503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.610503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.244918 (E_RNA) where: Base-Base interactions energy: -257.103 where: short stacking energy: -104.567 Base-Backbone interact. energy: 0.046 local terms energy: -117.188124 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -342.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.641095 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.756 local terms energy: -113.684772 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -26.942 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -299.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.947563 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -76.753 Base-Backbone interact. energy: 0.507 local terms energy: -113.588696 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -280.603885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.603885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.778085 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.743 local terms energy: -94.099955 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -455.566458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.566458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.341574 (E_RNA) where: Base-Base interactions energy: -310.233 where: short stacking energy: -103.903 Base-Backbone interact. energy: -2.769 local terms energy: -143.339285 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -437.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.944866 (E_RNA) where: Base-Base interactions energy: -303.350 where: short stacking energy: -122.477 Base-Backbone interact. energy: 2.150 local terms energy: -142.744538 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -404.124280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.124280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.287232 (E_RNA) where: Base-Base interactions energy: -276.251 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.643 local terms energy: -133.393371 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -27.744 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -420.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.000154 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -113.260 Base-Backbone interact. energy: 4.822 local terms energy: -125.990636 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.347 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -362.601890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.601890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199587 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.702 local terms energy: -130.507108 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -29.020 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -352.773358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.773358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.481081 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.707 local terms energy: -128.052457 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -333.552009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.552009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.288319 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -101.384 Base-Backbone interact. energy: 3.526 local terms energy: -92.435515 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 1.736 (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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -327.376506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432339 (E_RNA) where: Base-Base interactions energy: -230.322 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.823 local terms energy: -104.287768 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -315.135512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.364455 (E_RNA) where: Base-Base interactions energy: -215.369 where: short stacking energy: -74.644 Base-Backbone interact. energy: -1.312 local terms energy: -102.683451 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -290.847812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.847812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.045967 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -71.918 Base-Backbone interact. energy: -1.473 local terms energy: -90.737858 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 3.198 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -464.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.430976 (E_RNA) where: Base-Base interactions energy: -318.179 where: short stacking energy: -124.290 Base-Backbone interact. energy: 0.396 local terms energy: -146.647980 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -421.945250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.945250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.355877 (E_RNA) where: Base-Base interactions energy: -291.788 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.764 local terms energy: -136.804584 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 7.411 (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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -407.563330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.563330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.200985 (E_RNA) where: Base-Base interactions energy: -292.885 where: short stacking energy: -104.883 Base-Backbone interact. energy: -2.012 local terms energy: -116.304319 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 3.638 (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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -411.267500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.267500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.895806 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -108.054 Base-Backbone interact. energy: 0.122 local terms energy: -125.281858 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -22.303 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -337.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768546 (E_RNA) where: Base-Base interactions energy: -214.365 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.080 local terms energy: -127.323164 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 4.205 (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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -353.390229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.390229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.102925 (E_RNA) where: Base-Base interactions energy: -227.318 where: short stacking energy: -88.897 Base-Backbone interact. energy: 0.082 local terms energy: -127.867104 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 1.713 (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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -346.534513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221156 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.938 local terms energy: -121.332330 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -20.373 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -330.424930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.424930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851599 (E_RNA) where: Base-Base interactions energy: -225.789 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.080 local terms energy: -108.982140 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -19.650 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -299.923043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.923043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314680 (E_RNA) where: Base-Base interactions energy: -207.315 where: short stacking energy: -79.736 Base-Backbone interact. energy: 1.753 local terms energy: -94.752854 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -11.165 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -286.330058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.330058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.588919 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.261 local terms energy: -106.835849 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -456.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206897 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -119.147 Base-Backbone interact. energy: -2.190 local terms energy: -135.109233 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -35.373 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -434.547770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.547770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.240708 (E_RNA) where: Base-Base interactions energy: -286.208 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.786 local terms energy: -151.246856 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -40.734 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -424.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.072835 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.144 local terms energy: -119.473948 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -423.368717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202443 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -116.435 Base-Backbone interact. energy: -3.022 local terms energy: -133.008637 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -31.053 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -349.476278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.476278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.005704 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.650 local terms energy: -123.280188 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -23.036 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -350.002806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564348 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -104.651 Base-Backbone interact. energy: 3.479 local terms energy: -133.454108 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -27.312 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -326.628720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.628720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.751343 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -80.155 Base-Backbone interact. energy: -1.036 local terms energy: -106.795027 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -308.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.046023 (E_RNA) where: Base-Base interactions energy: -207.930 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.526 local terms energy: -102.590346 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -287.369518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.369518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786442 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -72.228 Base-Backbone interact. energy: 7.522 local terms energy: -109.166131 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -295.100544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.100544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172506 (E_RNA) where: Base-Base interactions energy: -195.608 where: short stacking energy: -81.271 Base-Backbone interact. energy: -1.442 local terms energy: -100.122584 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -468.318011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770087 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.628 local terms energy: -132.612590 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -33.672 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -439.820421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.820421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.904749 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -119.204 Base-Backbone interact. energy: 0.942 local terms energy: -137.849215 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -411.175759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.175759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972399 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -122.013 Base-Backbone interact. energy: 0.714 local terms energy: -149.450450 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -425.474646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.474646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.893941 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.456 local terms energy: -126.508549 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 3.419 (S_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: -363.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.084580 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -102.741 Base-Backbone interact. energy: -1.251 local terms energy: -120.522488 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -359.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.016773 (E_RNA) where: Base-Base interactions energy: -240.711 where: short stacking energy: -101.357 Base-Backbone interact. energy: 0.117 local terms energy: -124.422359 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -332.412191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003049 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -93.297 Base-Backbone interact. energy: 2.669 local terms energy: -112.854916 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -311.640066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.640066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.219325 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -85.732 Base-Backbone interact. energy: -2.004 local terms energy: -109.719118 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -313.530162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.530162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.856990 (E_RNA) where: Base-Base interactions energy: -202.430 where: short stacking energy: -89.387 Base-Backbone interact. energy: 0.156 local terms energy: -115.583004 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -19.954 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -317.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469427 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.542 local terms energy: -123.732072 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -463.577332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396955 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.246 local terms energy: -138.618772 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -451.192541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.099509 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.307 local terms energy: -149.964422 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.117 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -408.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378903 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.906 local terms energy: -138.576162 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -385.083740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.858299 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -116.890 Base-Backbone interact. energy: -1.107 local terms energy: -136.075592 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 8.775 (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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -370.068748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.290959 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.055 local terms energy: -129.820057 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -17.826 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -345.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516552 (E_RNA) where: Base-Base interactions energy: -241.937 where: short stacking energy: -103.433 Base-Backbone interact. energy: 0.423 local terms energy: -105.002892 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -332.644447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.644447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278514 (E_RNA) where: Base-Base interactions energy: -229.204 where: short stacking energy: -87.375 Base-Backbone interact. energy: 4.795 local terms energy: -108.869344 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -308.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.921065 (E_RNA) where: Base-Base interactions energy: -210.505 where: short stacking energy: -79.337 Base-Backbone interact. energy: 0.243 local terms energy: -101.658776 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 3.190 (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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -297.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272301 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.871 local terms energy: -112.595363 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -297.966733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.966733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.446481 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.397 local terms energy: -87.984293 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -458.521405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.521405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641260 (E_RNA) where: Base-Base interactions energy: -316.675 where: short stacking energy: -127.650 Base-Backbone interact. energy: -1.560 local terms energy: -141.406019 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.279 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -451.023689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.023689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.883016 (E_RNA) where: Base-Base interactions energy: -304.369 where: short stacking energy: -130.510 Base-Backbone interact. energy: -1.875 local terms energy: -146.639290 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -36.967 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -413.278365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.278365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.933646 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.250 local terms energy: -150.477247 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 6.655 (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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -387.184120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.729149 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.929 local terms energy: -130.709988 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -359.879997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.879997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.576998 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -106.296 Base-Backbone interact. energy: -1.165 local terms energy: -118.758399 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 2.697 (S_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: 357 Temperature: 1.150000 Total energy: -351.683875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.683875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.662261 (E_RNA) where: Base-Base interactions energy: -227.811 where: short stacking energy: -98.374 Base-Backbone interact. energy: 1.059 local terms energy: -125.910582 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -309.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.775630 (E_RNA) where: Base-Base interactions energy: -199.379 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.317 local terms energy: -111.078985 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -315.426686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.426686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357086 (E_RNA) where: Base-Base interactions energy: -223.302 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.943 local terms energy: -92.111947 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -287.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.279713 (E_RNA) where: Base-Base interactions energy: -193.294 where: short stacking energy: -79.083 Base-Backbone interact. energy: 1.136 local terms energy: -104.121730 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -293.974358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.974358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.188030 (E_RNA) where: Base-Base interactions energy: -198.171 where: short stacking energy: -86.427 Base-Backbone interact. energy: -2.207 local terms energy: -97.810440 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -445.201221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483483 (E_RNA) where: Base-Base interactions energy: -296.924 where: short stacking energy: -126.105 Base-Backbone interact. energy: 1.887 local terms energy: -150.446719 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -444.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542549 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -108.967 Base-Backbone interact. energy: -2.333 local terms energy: -124.102180 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -30.827 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -419.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.989495 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -123.896 Base-Backbone interact. energy: -1.073 local terms energy: -138.496360 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -396.731795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.731795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908163 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -103.124 Base-Backbone interact. energy: 2.006 local terms energy: -125.350785 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -368.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.963547 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -94.082 Base-Backbone interact. energy: -1.155 local terms energy: -133.295401 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -331.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.616627 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -94.822 Base-Backbone interact. energy: -2.021 local terms energy: -111.300672 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -14.516 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -323.613140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.613140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.682084 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -88.340 Base-Backbone interact. energy: 2.675 local terms energy: -122.936170 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -323.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366122 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.322 local terms energy: -118.056304 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -296.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.813820 (E_RNA) where: Base-Base interactions energy: -202.304 where: short stacking energy: -74.404 Base-Backbone interact. energy: 0.810 local terms energy: -95.319700 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -1.639 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -278.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.356447 (E_RNA) where: Base-Base interactions energy: -177.116 where: short stacking energy: -65.643 Base-Backbone interact. energy: -1.874 local terms energy: -105.365986 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -440.927212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.927212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606642 (E_RNA) where: Base-Base interactions energy: -298.264 where: short stacking energy: -120.142 Base-Backbone interact. energy: -1.639 local terms energy: -141.703412 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -29.231 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -462.344967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921485 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -108.093 Base-Backbone interact. energy: -1.646 local terms energy: -138.147822 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -399.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.130390 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -113.777 Base-Backbone interact. energy: 0.846 local terms energy: -138.809945 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 8.429 (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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -406.732077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.732077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.719699 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.151 local terms energy: -136.771670 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -29.006 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -368.887658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.887658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565766 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -88.811 Base-Backbone interact. energy: 0.928 local terms energy: -138.625753 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -24.018 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -348.988402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.988402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261717 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -96.976 Base-Backbone interact. energy: 0.847 local terms energy: -116.924227 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -332.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.104833 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.756 local terms energy: -115.581273 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -27.740 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -309.699536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.699536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.492514 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -84.084 Base-Backbone interact. energy: 1.530 local terms energy: -127.277972 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -296.629531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.629531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.408687 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -85.580 Base-Backbone interact. energy: -2.081 local terms energy: -101.334028 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -277.690707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.690707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517611 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -76.389 Base-Backbone interact. energy: -1.375 local terms energy: -96.476567 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -458.763011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332367 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -124.552 Base-Backbone interact. energy: 0.202 local terms energy: -144.719070 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.929 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -429.665280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.665280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.748670 (E_RNA) where: Base-Base interactions energy: -301.844 where: short stacking energy: -114.876 Base-Backbone interact. energy: -1.779 local terms energy: -126.125415 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.006 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: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -418.069923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.069923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.616713 (E_RNA) where: Base-Base interactions energy: -292.530 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.654 local terms energy: -127.433537 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -378.741067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.200581 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -100.819 Base-Backbone interact. energy: -1.428 local terms energy: -130.846954 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -27.107 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -349.608627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.608627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267580 (E_RNA) where: Base-Base interactions energy: -230.556 where: short stacking energy: -107.744 Base-Backbone interact. energy: 4.853 local terms energy: -125.565089 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -347.983140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620429 (E_RNA) where: Base-Base interactions energy: -236.433 where: short stacking energy: -90.268 Base-Backbone interact. energy: -1.629 local terms energy: -112.558602 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.308 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -334.406946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.406946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.664066 (E_RNA) where: Base-Base interactions energy: -213.587 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.530 local terms energy: -123.546809 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -17.926 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -335.341080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.341080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.844908 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -85.194 Base-Backbone interact. energy: 0.409 local terms energy: -117.523472 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -294.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.763298 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.808 local terms energy: -96.619389 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -11.915 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -280.571551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.571551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731594 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -63.210 Base-Backbone interact. energy: 5.248 local terms energy: -116.341152 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -11.733 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -461.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.213322 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -125.146 Base-Backbone interact. energy: -2.996 local terms energy: -137.587857 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -437.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.152102 (E_RNA) where: Base-Base interactions energy: -294.873 where: short stacking energy: -107.568 Base-Backbone interact. energy: -1.020 local terms energy: -143.259297 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -24.927 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -411.600216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.600216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.104079 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -117.626 Base-Backbone interact. energy: 1.232 local terms energy: -127.956045 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.108 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -376.760095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.760095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.740424 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -118.128 Base-Backbone interact. energy: -1.249 local terms energy: -123.338094 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -370.208635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.208635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.055394 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -111.349 Base-Backbone interact. energy: 2.661 local terms energy: -127.872890 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -341.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718529 (E_RNA) where: Base-Base interactions energy: -223.630 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.340 local terms energy: -123.749147 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -330.018705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.018705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.542814 (E_RNA) where: Base-Base interactions energy: -217.568 where: short stacking energy: -99.855 Base-Backbone interact. energy: -2.227 local terms energy: -110.747731 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -334.018448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.581622 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.556 local terms energy: -118.372690 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -267.636726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.092609 (E_RNA) where: Base-Base interactions energy: -169.962 where: short stacking energy: -60.716 Base-Backbone interact. energy: 0.578 local terms energy: -101.708936 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -285.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580754 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -80.545 Base-Backbone interact. energy: 0.053 local terms energy: -98.067226 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -11.312 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -467.568825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150298 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -135.561 Base-Backbone interact. energy: -2.303 local terms energy: -145.551984 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -38.109 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -437.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637661 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -125.272 Base-Backbone interact. energy: 2.601 local terms energy: -133.944536 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -31.552 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: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -410.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.118498 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.277 local terms energy: -132.072923 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.077 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -379.057737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.057737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085679 (E_RNA) where: Base-Base interactions energy: -242.832 where: short stacking energy: -107.515 Base-Backbone interact. energy: -1.760 local terms energy: -139.493806 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -405.484577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.484577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815356 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -124.983 Base-Backbone interact. energy: 0.400 local terms energy: -128.211654 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.895 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -339.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.849156 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -89.917 Base-Backbone interact. energy: 3.404 local terms energy: -123.173297 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -23.281 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -333.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.514309 (E_RNA) where: Base-Base interactions energy: -219.525 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.507 local terms energy: -118.495732 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 3.737 (S_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: -324.663314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.663314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.098003 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -96.685 Base-Backbone interact. energy: 5.402 local terms energy: -110.428564 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -23.546 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -296.629016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.629016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.798757 (E_RNA) where: Base-Base interactions energy: -201.191 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.421 local terms energy: -98.187545 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -14.500 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -283.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603230 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.923 local terms energy: -104.359175 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -464.581432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.581432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.107429 (E_RNA) where: Base-Base interactions energy: -313.900 where: short stacking energy: -110.101 Base-Backbone interact. energy: 0.978 local terms energy: -152.185168 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -418.307310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.307310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.794331 (E_RNA) where: Base-Base interactions energy: -286.591 where: short stacking energy: -114.783 Base-Backbone interact. energy: -2.166 local terms energy: -130.037906 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -32.648 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -433.829716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.829716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343171 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -105.902 Base-Backbone interact. energy: 0.209 local terms energy: -142.511500 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -393.129808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.830806 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.828 local terms energy: -133.998596 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -341.395597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.395597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.356836 (E_RNA) where: Base-Base interactions energy: -217.494 where: short stacking energy: -99.514 Base-Backbone interact. energy: -1.074 local terms energy: -128.788963 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -24.090 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -350.512866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.512866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.419238 (E_RNA) where: Base-Base interactions energy: -234.123 where: short stacking energy: -93.284 Base-Backbone interact. energy: -1.539 local terms energy: -118.756792 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -18.135 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -318.310385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.310385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.826543 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -75.392 Base-Backbone interact. energy: 2.714 local terms energy: -99.064774 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 2.516 (S_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: 363 Temperature: 1.250000 Total energy: -320.614486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.614486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.307154 (E_RNA) where: Base-Base interactions energy: -222.075 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.923 local terms energy: -106.309284 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 8.693 (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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -316.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.266206 (E_RNA) where: Base-Base interactions energy: -207.157 where: short stacking energy: -93.363 Base-Backbone interact. energy: 0.855 local terms energy: -110.964166 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -17.889 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -298.405229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.405229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.372903 (E_RNA) where: Base-Base interactions energy: -188.594 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.293 local terms energy: -110.486096 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -463.392009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.392009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754747 (E_RNA) where: Base-Base interactions energy: -324.692 where: short stacking energy: -125.138 Base-Backbone interact. energy: -1.029 local terms energy: -138.033118 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.915 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -418.774664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.774664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.911500 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -115.512 Base-Backbone interact. energy: 2.793 local terms energy: -141.318960 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -388.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.476349 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.539 local terms energy: -134.418223 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -439.353546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.778324 (E_RNA) where: Base-Base interactions energy: -317.615 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.708 local terms energy: -122.455168 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.048 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -368.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679123 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -119.337 Base-Backbone interact. energy: -1.278 local terms energy: -120.721093 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -363.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544324 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -117.666 Base-Backbone interact. energy: -1.178 local terms energy: -112.549549 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -358.169819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747932 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.284 local terms energy: -128.621461 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -297.173409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.173409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.435121 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -71.235 Base-Backbone interact. energy: 5.999 local terms energy: -108.225858 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -326.709658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.709658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161454 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -96.154 Base-Backbone interact. energy: -0.898 local terms energy: -110.801813 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -298.260925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.260925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.763677 (E_RNA) where: Base-Base interactions energy: -189.042 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.509 local terms energy: -113.212469 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.852 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -465.310058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.063949 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -126.673 Base-Backbone interact. energy: -1.040 local terms energy: -144.374408 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -431.085618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.085618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.765645 (E_RNA) where: Base-Base interactions energy: -292.231 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.690 local terms energy: -138.844038 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -393.687201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.687201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.330233 (E_RNA) where: Base-Base interactions energy: -254.431 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.988 local terms energy: -143.911885 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -34.544 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -437.270000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.382887 (E_RNA) where: Base-Base interactions energy: -310.038 where: short stacking energy: -125.158 Base-Backbone interact. energy: -1.742 local terms energy: -125.603550 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -28.308 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -359.806018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.806018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099443 (E_RNA) where: Base-Base interactions energy: -234.322 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.773 local terms energy: -128.005333 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 3.293 (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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -357.756182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.756182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.537988 (E_RNA) where: Base-Base interactions energy: -226.549 where: short stacking energy: -94.911 Base-Backbone interact. energy: 0.398 local terms energy: -132.387086 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -332.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.940817 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -94.423 Base-Backbone interact. energy: 2.046 local terms energy: -133.842017 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -24.245 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: 365 Temperature: 1.250000 Total energy: -314.495022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.495022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.885685 (E_RNA) where: Base-Base interactions energy: -218.527 where: short stacking energy: -75.610 Base-Backbone interact. energy: 0.453 local terms energy: -96.811012 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -320.489911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.257290 (E_RNA) where: Base-Base interactions energy: -202.095 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.337 local terms energy: -121.824801 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -279.209616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.209616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.787303 (E_RNA) where: Base-Base interactions energy: -180.142 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.602 local terms energy: -107.042740 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 8.578 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -467.666418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.900614 (E_RNA) where: Base-Base interactions energy: -319.205 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.487 local terms energy: -148.209214 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -434.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338356 (E_RNA) where: Base-Base interactions energy: -308.283 where: short stacking energy: -115.577 Base-Backbone interact. energy: 0.683 local terms energy: -126.738005 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -425.417586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.846179 (E_RNA) where: Base-Base interactions energy: -292.012 where: short stacking energy: -110.121 Base-Backbone interact. energy: -2.212 local terms energy: -132.622722 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -379.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.805879 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -112.189 Base-Backbone interact. energy: -1.155 local terms energy: -127.205137 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -371.547264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.547264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.683671 (E_RNA) where: Base-Base interactions energy: -246.404 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.503 local terms energy: -124.776632 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -380.902216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.902216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671643 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -115.776 Base-Backbone interact. energy: -1.209 local terms energy: -131.141006 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -31.768 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -353.028020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316045 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.758 local terms energy: -121.746936 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -23.738 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -321.630144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.249885 (E_RNA) where: Base-Base interactions energy: -218.020 where: short stacking energy: -94.382 Base-Backbone interact. energy: -1.314 local terms energy: -108.916198 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 6.620 (S_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: 366 Temperature: 1.300000 Total energy: -302.896581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.088043 (E_RNA) where: Base-Base interactions energy: -201.052 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.602 local terms energy: -101.434237 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -300.711557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.711557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.293511 (E_RNA) where: Base-Base interactions energy: -205.599 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.024 local terms energy: -97.670526 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -475.804825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.804825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084556 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.945 local terms energy: -152.867131 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -450.150100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.150100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.357829 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.275 local terms energy: -144.509991 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -431.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.276696 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -112.160 Base-Backbone interact. energy: -1.049 local terms energy: -128.891806 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -396.422081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.510614 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.477 local terms energy: -132.479158 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -371.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.349587 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.991 local terms energy: -124.202891 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -353.560642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.807825 (E_RNA) where: Base-Base interactions energy: -242.143 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.157 local terms energy: -119.508222 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 8.247 (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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -354.792619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.792619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.948057 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -113.243 Base-Backbone interact. energy: 0.170 local terms energy: -128.390722 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -303.376726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.376726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.462490 (E_RNA) where: Base-Base interactions energy: -195.964 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.612 local terms energy: -113.886705 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -309.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.265525 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -85.141 Base-Backbone interact. energy: -1.200 local terms energy: -116.257570 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -18.143 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -305.771010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.771010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.752252 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.374 local terms energy: -114.688842 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -447.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.731477 (E_RNA) where: Base-Base interactions energy: -312.790 where: short stacking energy: -121.358 Base-Backbone interact. energy: -1.209 local terms energy: -134.732935 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -441.131272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.131272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.560104 (E_RNA) where: Base-Base interactions energy: -303.027 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.209 local terms energy: -138.323586 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -442.262473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.262473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604734 (E_RNA) where: Base-Base interactions energy: -314.471 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.168 local terms energy: -128.964854 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -395.925041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.346795 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -103.014 Base-Backbone interact. energy: -2.668 local terms energy: -134.260338 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -366.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964656 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -104.651 Base-Backbone interact. energy: -1.011 local terms energy: -133.501800 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -32.380 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -381.034999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.082517 (E_RNA) where: Base-Base interactions energy: -255.852 where: short stacking energy: -108.686 Base-Backbone interact. energy: -1.356 local terms energy: -127.874664 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -25.347 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -335.984203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.984203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.668222 (E_RNA) where: Base-Base interactions energy: -220.716 where: short stacking energy: -93.318 Base-Backbone interact. energy: 3.868 local terms energy: -122.820845 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -331.364644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.893837 (E_RNA) where: Base-Base interactions energy: -212.994 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.571 local terms energy: -125.329039 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -18.905 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -317.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.974315 (E_RNA) where: Base-Base interactions energy: -207.462 where: short stacking energy: -90.487 Base-Backbone interact. energy: 0.582 local terms energy: -117.094226 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 6.973 (S_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: 368 Temperature: 1.350000 Total energy: -295.258350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.258350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.532769 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -73.593 Base-Backbone interact. energy: -0.422 local terms energy: -99.911467 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -456.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895732 (E_RNA) where: Base-Base interactions energy: -319.924 where: short stacking energy: -120.014 Base-Backbone interact. energy: 2.701 local terms energy: -140.672652 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -417.908734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.908734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.958648 (E_RNA) where: Base-Base interactions energy: -283.853 where: short stacking energy: -111.672 Base-Backbone interact. energy: -2.309 local terms energy: -131.796164 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -428.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.425377 (E_RNA) where: Base-Base interactions energy: -300.442 where: short stacking energy: -118.144 Base-Backbone interact. energy: -0.808 local terms energy: -127.174505 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -394.675188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.675188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.062364 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -104.306 Base-Backbone interact. energy: -1.385 local terms energy: -124.760603 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -357.184162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.184162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842142 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -111.960 Base-Backbone interact. energy: -1.773 local terms energy: -127.834529 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -24.593 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -379.438204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.438204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.864076 (E_RNA) where: Base-Base interactions energy: -249.752 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.054 local terms energy: -137.058516 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -337.608641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.845301 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -85.118 Base-Backbone interact. energy: 2.059 local terms energy: -110.872974 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -333.968267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.968267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.800994 (E_RNA) where: Base-Base interactions energy: -217.354 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.371 local terms energy: -121.075356 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -304.189907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.100504 (E_RNA) where: Base-Base interactions energy: -209.602 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.547 local terms energy: -102.951986 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -296.194255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.194255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.057563 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -81.420 Base-Backbone interact. energy: 0.997 local terms energy: -107.021834 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -462.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.838339 (E_RNA) where: Base-Base interactions energy: -321.194 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.432 local terms energy: -145.212426 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -27.516 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -420.321631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.321631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.618058 (E_RNA) where: Base-Base interactions energy: -277.898 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.830 local terms energy: -141.890240 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -432.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.061916 (E_RNA) where: Base-Base interactions energy: -300.895 where: short stacking energy: -118.773 Base-Backbone interact. energy: 2.509 local terms energy: -134.675613 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.311 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -395.869121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.869121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.229201 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -115.500 Base-Backbone interact. energy: 0.830 local terms energy: -141.429110 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -360.564798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.564798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.755905 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.241 local terms energy: -130.218495 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -31.817 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -349.399858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808437 (E_RNA) where: Base-Base interactions energy: -241.328 where: short stacking energy: -100.922 Base-Backbone interact. energy: 0.291 local terms energy: -113.772060 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -339.942083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484028 (E_RNA) where: Base-Base interactions energy: -229.789 where: short stacking energy: -104.378 Base-Backbone interact. energy: -1.511 local terms energy: -114.183940 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -25.629 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -323.762969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.762969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.555395 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -84.702 Base-Backbone interact. energy: 5.249 local terms energy: -110.205712 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -300.396399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.396399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936615 (E_RNA) where: Base-Base interactions energy: -196.119 where: short stacking energy: -81.197 Base-Backbone interact. energy: -1.268 local terms energy: -108.550011 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 5.540 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -298.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.206618 (E_RNA) where: Base-Base interactions energy: -203.473 where: short stacking energy: -83.270 Base-Backbone interact. energy: 1.438 local terms energy: -101.171463 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 5.128 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -477.537110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520895 (E_RNA) where: Base-Base interactions energy: -321.785 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.419 local terms energy: -157.316346 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -440.110347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699735 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.710 local terms energy: -143.885616 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -410.900174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.900174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.048888 (E_RNA) where: Base-Base interactions energy: -275.102 where: short stacking energy: -122.607 Base-Backbone interact. energy: -2.502 local terms energy: -133.444805 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -408.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.526580 (E_RNA) where: Base-Base interactions energy: -277.876 where: short stacking energy: -113.349 Base-Backbone interact. energy: -1.635 local terms energy: -132.015824 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -29.442 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -348.090056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.734705 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.908 local terms energy: -130.540340 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -24.341 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -362.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925697 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -107.190 Base-Backbone interact. energy: -1.078 local terms energy: -125.041542 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -24.021 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -335.810465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.810465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.300540 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.478 local terms energy: -119.816931 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -314.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017964 (E_RNA) where: Base-Base interactions energy: -206.966 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.455 local terms energy: -107.597351 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -290.962887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493203 (E_RNA) where: Base-Base interactions energy: -184.183 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.851 local terms energy: -107.459388 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -12.137 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -308.487763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311278 (E_RNA) where: Base-Base interactions energy: -215.106 where: short stacking energy: -88.014 Base-Backbone interact. energy: 0.673 local terms energy: -98.878288 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -460.249625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683414 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -119.689 Base-Backbone interact. energy: 0.896 local terms energy: -138.419619 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -31.359 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -444.907427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.907427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.457127 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -123.735 Base-Backbone interact. energy: -1.446 local terms energy: -142.914251 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -37.962 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -410.715910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.894309 (E_RNA) where: Base-Base interactions energy: -281.261 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.493 local terms energy: -135.140406 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -397.120362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.120362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.580370 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.863 local terms energy: -126.662754 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -370.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.176086 (E_RNA) where: Base-Base interactions energy: -249.324 where: short stacking energy: -110.651 Base-Backbone interact. energy: 0.769 local terms energy: -128.620768 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -339.456967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718165 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -103.381 Base-Backbone interact. energy: 0.643 local terms energy: -125.050116 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -21.725 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -328.088701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.893028 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.631 local terms energy: -120.266628 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -21.913 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -302.465556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.465556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.511855 (E_RNA) where: Base-Base interactions energy: -189.544 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.869 local terms energy: -118.099086 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -17.528 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -333.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.619227 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.669 local terms energy: -119.942761 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -303.974155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.974155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.251726 (E_RNA) where: Base-Base interactions energy: -202.571 where: short stacking energy: -76.389 Base-Backbone interact. energy: -1.090 local terms energy: -102.590986 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 2.278 (S_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: 373 Temperature: 0.900000 Total energy: -464.634851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.634851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993276 (E_RNA) where: Base-Base interactions energy: -329.560 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.317 local terms energy: -135.116353 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -424.880244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.880244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.846136 (E_RNA) where: Base-Base interactions energy: -289.782 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.783 local terms energy: -141.281312 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 6.966 (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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -423.165532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.165532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.332883 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -124.810 Base-Backbone interact. energy: -2.337 local terms energy: -132.309377 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -377.026656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118370 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -100.276 Base-Backbone interact. energy: -1.225 local terms energy: -126.030848 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -372.177245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.177245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.904033 (E_RNA) where: Base-Base interactions energy: -254.476 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.228 local terms energy: -122.199681 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -356.029637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.029637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897908 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -111.985 Base-Backbone interact. energy: 2.591 local terms energy: -114.961505 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -331.182514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401641 (E_RNA) where: Base-Base interactions energy: -221.173 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.727 local terms energy: -109.501192 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -313.517642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.517642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.925579 (E_RNA) where: Base-Base interactions energy: -211.309 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.970 local terms energy: -102.646199 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -15.836 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -287.423421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.423421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982391 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -76.306 Base-Backbone interact. energy: 2.137 local terms energy: -92.853041 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -291.646683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.646683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.180705 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -78.209 Base-Backbone interact. energy: -1.589 local terms energy: -101.470615 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -457.255358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.255358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.279671 (E_RNA) where: Base-Base interactions energy: -315.146 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.099 local terms energy: -144.034277 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -415.674603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.674603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.004942 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.251 local terms energy: -143.507010 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -398.049250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.049250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.238174 (E_RNA) where: Base-Base interactions energy: -269.271 where: short stacking energy: -113.362 Base-Backbone interact. energy: 1.018 local terms energy: -129.985290 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -27.515 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -414.689303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.689303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.721648 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -110.090 Base-Backbone interact. energy: -1.443 local terms energy: -135.369905 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -383.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787323 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -102.595 Base-Backbone interact. energy: 0.254 local terms energy: -129.795024 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -346.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736891 (E_RNA) where: Base-Base interactions energy: -229.530 where: short stacking energy: -96.700 Base-Backbone interact. energy: -1.297 local terms energy: -120.910314 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -22.049 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -335.900896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.900896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.353473 (E_RNA) where: Base-Base interactions energy: -213.245 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.886 local terms energy: -123.223050 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -324.452330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.084287 (E_RNA) where: Base-Base interactions energy: -207.558 where: short stacking energy: -99.453 Base-Backbone interact. energy: 2.100 local terms energy: -120.626611 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 1.632 (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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -309.131091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.131091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.321642 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.745 local terms energy: -91.213705 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -12.797 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -286.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.876241 (E_RNA) where: Base-Base interactions energy: -183.333 where: short stacking energy: -73.642 Base-Backbone interact. energy: -2.397 local terms energy: -107.146540 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -467.775667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.775667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508257 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.653 local terms energy: -135.616771 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -424.130239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.130239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.241155 (E_RNA) where: Base-Base interactions energy: -291.631 where: short stacking energy: -117.112 Base-Backbone interact. energy: -1.546 local terms energy: -131.064555 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -404.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.466795 (E_RNA) where: Base-Base interactions energy: -267.962 where: short stacking energy: -121.682 Base-Backbone interact. energy: 2.253 local terms energy: -144.757333 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -416.937017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.403685 (E_RNA) where: Base-Base interactions energy: -273.072 where: short stacking energy: -114.164 Base-Backbone interact. energy: -1.772 local terms energy: -142.559714 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -30.507 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: 375 Temperature: 1.100000 Total energy: -369.840412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.036470 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.708 local terms energy: -130.244868 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 1.196 (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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -361.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977273 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -110.960 Base-Backbone interact. energy: 2.860 local terms energy: -116.247300 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -26.742 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -324.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749358 (E_RNA) where: Base-Base interactions energy: -226.417 where: short stacking energy: -88.141 Base-Backbone interact. energy: -1.004 local terms energy: -102.328393 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -329.588075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.588075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314594 (E_RNA) where: Base-Base interactions energy: -221.248 where: short stacking energy: -91.759 Base-Backbone interact. energy: -1.657 local terms energy: -113.409397 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -19.568 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -334.553737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.553737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.458214 (E_RNA) where: Base-Base interactions energy: -229.718 where: short stacking energy: -98.695 Base-Backbone interact. energy: 0.778 local terms energy: -113.517936 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -284.169382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.169382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.963967 (E_RNA) where: Base-Base interactions energy: -189.441 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.991 local terms energy: -96.532826 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -479.818019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.895970 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -126.403 Base-Backbone interact. energy: 0.146 local terms energy: -152.342470 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -32.163 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -415.148840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.172086 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -112.069 Base-Backbone interact. energy: 0.230 local terms energy: -134.128195 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -439.334983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.049611 (E_RNA) where: Base-Base interactions energy: -295.880 where: short stacking energy: -131.810 Base-Backbone interact. energy: 1.083 local terms energy: -145.252652 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -388.481496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.481496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.110712 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.478 local terms energy: -128.661355 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 9.629 (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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -369.669563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.669563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272879 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.388 local terms energy: -130.660838 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.835 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -344.841296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.841296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.790782 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -100.697 Base-Backbone interact. energy: 0.155 local terms energy: -121.931766 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -367.544756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136879 (E_RNA) where: Base-Base interactions energy: -241.865 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.835 local terms energy: -130.437522 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -312.737242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.737242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.007620 (E_RNA) where: Base-Base interactions energy: -186.956 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.386 local terms energy: -128.665034 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -21.165 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -294.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.743659 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -74.848 Base-Backbone interact. energy: -0.497 local terms energy: -113.092157 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -302.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.236483 (E_RNA) where: Base-Base interactions energy: -198.305 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.395 local terms energy: -107.536013 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -12.910 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -481.491468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966782 (E_RNA) where: Base-Base interactions energy: -344.318 where: short stacking energy: -127.871 Base-Backbone interact. energy: -1.783 local terms energy: -136.866422 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -32.276 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -454.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.115971 (E_RNA) where: Base-Base interactions energy: -310.467 where: short stacking energy: -126.615 Base-Backbone interact. energy: 0.704 local terms energy: -145.353385 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -32.074 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -413.139668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.139668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.177421 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -114.679 Base-Backbone interact. energy: 0.002 local terms energy: -135.864665 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -380.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.126319 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -108.139 Base-Backbone interact. energy: 0.524 local terms energy: -116.189773 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -27.622 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -413.126589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.126589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.401088 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -123.480 Base-Backbone interact. energy: -1.613 local terms energy: -144.014734 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -32.153 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -354.722817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.682811 (E_RNA) where: Base-Base interactions energy: -223.553 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.658 local terms energy: -136.471805 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -338.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.194781 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -90.228 Base-Backbone interact. energy: -2.231 local terms energy: -122.603974 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -16.795 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -302.564683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.018415 (E_RNA) where: Base-Base interactions energy: -199.663 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.619 local terms energy: -112.735815 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -320.471871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.728427 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -92.665 Base-Backbone interact. energy: 0.643 local terms energy: -98.960477 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -15.972 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -293.880236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.880236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759958 (E_RNA) where: Base-Base interactions energy: -189.987 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.515 local terms energy: -106.258386 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -477.186714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.326431 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -121.744 Base-Backbone interact. energy: -1.620 local terms energy: -136.070325 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -446.969134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.969134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.711794 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -125.184 Base-Backbone interact. energy: 1.433 local terms energy: -131.699105 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -415.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.131134 (E_RNA) where: Base-Base interactions energy: -269.570 where: short stacking energy: -130.375 Base-Backbone interact. energy: 0.401 local terms energy: -149.962040 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -404.610633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.610633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991292 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -117.440 Base-Backbone interact. energy: 0.079 local terms energy: -131.822988 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -412.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.915378 (E_RNA) where: Base-Base interactions energy: -278.260 where: short stacking energy: -125.389 Base-Backbone interact. energy: 0.125 local terms energy: -137.780737 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -31.034 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -353.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.721652 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -101.747 Base-Backbone interact. energy: -1.266 local terms energy: -117.477043 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.277 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -336.645386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.645386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.429514 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -84.632 Base-Backbone interact. energy: 2.256 local terms energy: -133.124726 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -307.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815885 (E_RNA) where: Base-Base interactions energy: -207.257 where: short stacking energy: -88.185 Base-Backbone interact. energy: 0.711 local terms energy: -108.269478 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -314.663860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.663860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.277623 (E_RNA) where: Base-Base interactions energy: -214.062 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.824 local terms energy: -102.391815 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -18.813 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -294.533575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.533575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635596 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -72.288 Base-Backbone interact. energy: -1.785 local terms energy: -101.148543 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -469.176880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777648 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -126.308 Base-Backbone interact. energy: 0.895 local terms energy: -146.723685 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -34.504 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -442.811015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.281291 (E_RNA) where: Base-Base interactions energy: -308.348 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.476 local terms energy: -134.457582 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -385.662747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.662747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844869 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -108.801 Base-Backbone interact. energy: -0.195 local terms energy: -143.170374 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -29.704 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -403.145981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.637551 (E_RNA) where: Base-Base interactions energy: -281.048 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.589 local terms energy: -128.000747 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -400.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633560 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.401 local terms energy: -128.158159 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -361.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.461859 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -121.623 Base-Backbone interact. energy: 0.627 local terms energy: -127.379453 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -28.289 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -337.863540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.863540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172901 (E_RNA) where: Base-Base interactions energy: -224.299 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.046 local terms energy: -114.828387 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -12.899 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -310.686498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111323 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -92.833 Base-Backbone interact. energy: 4.595 local terms energy: -124.699145 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -316.031522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.031522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316925 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -80.810 Base-Backbone interact. energy: 0.332 local terms energy: -130.990286 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -292.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.607365 (E_RNA) where: Base-Base interactions energy: -189.892 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.412 local terms energy: -104.303209 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -468.720155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.951794 (E_RNA) where: Base-Base interactions energy: -320.460 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.329 local terms energy: -149.163314 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -428.877502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.877502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192404 (E_RNA) where: Base-Base interactions energy: -285.231 where: short stacking energy: -112.204 Base-Backbone interact. energy: 0.419 local terms energy: -144.381105 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -436.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.398021 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.673 local terms energy: -133.259076 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -396.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.169104 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -114.026 Base-Backbone interact. energy: -1.005 local terms energy: -134.427061 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -27.597 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -396.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.026206 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -95.422 Base-Backbone interact. energy: -1.672 local terms energy: -124.255888 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -23.583 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -369.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199903 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.681 local terms energy: -114.115044 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -340.714165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.714165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406137 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.395 local terms energy: -129.964876 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 9.692 (S_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: 380 Temperature: 1.250000 Total energy: -337.451255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.812500 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.441 local terms energy: -131.205785 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -23.104 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -305.362395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.362395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456355 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.783 local terms energy: -106.211132 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 11.094 (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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -282.112724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.202978 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -77.382 Base-Backbone interact. energy: -2.562 local terms energy: -93.078627 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -454.718060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.009845 (E_RNA) where: Base-Base interactions energy: -316.288 where: short stacking energy: -106.721 Base-Backbone interact. energy: -2.813 local terms energy: -139.909160 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -27.172 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -427.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347923 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -129.977 Base-Backbone interact. energy: -1.275 local terms energy: -137.514604 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -427.715601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.715601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.406306 (E_RNA) where: Base-Base interactions energy: -288.163 where: short stacking energy: -116.298 Base-Backbone interact. energy: -1.652 local terms energy: -143.591340 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -32.138 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -392.096096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.096096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679824 (E_RNA) where: Base-Base interactions energy: -276.649 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.538 local terms energy: -115.492458 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -368.449847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885269 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.505 local terms energy: -111.346588 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -346.458025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.458025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822592 (E_RNA) where: Base-Base interactions energy: -235.094 where: short stacking energy: -100.638 Base-Backbone interact. energy: -1.286 local terms energy: -116.442284 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -19.334 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -360.219633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.219633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.514266 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -112.222 Base-Backbone interact. energy: 0.157 local terms energy: -125.887782 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -27.509 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -329.869087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.574003 (E_RNA) where: Base-Base interactions energy: -223.152 where: short stacking energy: -87.076 Base-Backbone interact. energy: 1.856 local terms energy: -109.277506 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -16.184 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -305.782532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264594 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.372 local terms energy: -109.862544 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -19.583 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -300.611927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.991686 (E_RNA) where: Base-Base interactions energy: -195.049 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.996 local terms energy: -109.946098 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -450.164620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.833987 (E_RNA) where: Base-Base interactions energy: -315.857 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.972 local terms energy: -136.005709 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -418.589121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.589121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.550160 (E_RNA) where: Base-Base interactions energy: -285.656 where: short stacking energy: -131.691 Base-Backbone interact. energy: 1.458 local terms energy: -142.352261 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -419.704091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.704091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249247 (E_RNA) where: Base-Base interactions energy: -309.543 where: short stacking energy: -118.946 Base-Backbone interact. energy: -1.780 local terms energy: -114.926246 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -22.790 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -376.532056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826232 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -102.264 Base-Backbone interact. energy: 0.753 local terms energy: -129.015869 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -391.059853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.059853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.754983 (E_RNA) where: Base-Base interactions energy: -273.954 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.371 local terms energy: -123.430573 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -27.400 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -377.093318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.093318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.510036 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -101.973 Base-Backbone interact. energy: 0.407 local terms energy: -123.902777 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -19.858 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -349.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.400333 (E_RNA) where: Base-Base interactions energy: -235.917 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.858 local terms energy: -113.624762 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -331.567760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.567760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796420 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.163 local terms energy: -124.174819 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -306.628942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.628942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962343 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.798 local terms energy: -86.863201 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -289.088522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.545172 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -78.322 Base-Backbone interact. energy: 4.160 local terms energy: -101.900263 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -452.409595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.409595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.860092 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.857 local terms energy: -148.511336 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -31.683 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -423.160801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.160801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.356546 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -109.294 Base-Backbone interact. energy: 2.771 local terms energy: -133.789242 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 1.196 (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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -415.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.673806 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -114.235 Base-Backbone interact. energy: -2.170 local terms energy: -131.352299 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -398.957511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.957511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.303328 (E_RNA) where: Base-Base interactions energy: -267.525 where: short stacking energy: -107.694 Base-Backbone interact. energy: -3.871 local terms energy: -132.907797 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -24.362 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -370.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983372 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -103.556 Base-Backbone interact. energy: 2.216 local terms energy: -139.327352 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -383.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.881118 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -103.534 Base-Backbone interact. energy: -0.617 local terms energy: -118.424411 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 3.853 (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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -332.763956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.242180 (E_RNA) where: Base-Base interactions energy: -224.656 where: short stacking energy: -86.938 Base-Backbone interact. energy: 1.190 local terms energy: -113.776226 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -16.999 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -304.826897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.826897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.658338 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.545 local terms energy: -119.158403 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -351.507403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.507403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.683866 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.914 local terms energy: -123.617609 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -27.977 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -285.973519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.973519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209221 (E_RNA) where: Base-Base interactions energy: -199.667 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.089 local terms energy: -89.453770 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -464.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.952693 (E_RNA) where: Base-Base interactions energy: -319.508 where: short stacking energy: -132.798 Base-Backbone interact. energy: -1.594 local terms energy: -144.850728 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -33.535 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -451.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344835 (E_RNA) where: Base-Base interactions energy: -316.185 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.415 local terms energy: -134.745145 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -30.643 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -415.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.562998 (E_RNA) where: Base-Base interactions energy: -283.455 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.092 local terms energy: -135.199741 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -379.914778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.691583 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -111.228 Base-Backbone interact. energy: -1.109 local terms energy: -135.684664 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -399.832977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.832977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.502832 (E_RNA) where: Base-Base interactions energy: -280.690 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.237 local terms energy: -123.575687 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -344.033084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.033084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.503589 (E_RNA) where: Base-Base interactions energy: -224.331 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.488 local terms energy: -119.684418 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -18.238 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -327.774239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.681588 (E_RNA) where: Base-Base interactions energy: -208.042 where: short stacking energy: -92.603 Base-Backbone interact. energy: -1.939 local terms energy: -120.701153 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -328.454168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.454168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.690955 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.865 local terms energy: -115.808240 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -288.181397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.181397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.609879 (E_RNA) where: Base-Base interactions energy: -194.120 where: short stacking energy: -79.776 Base-Backbone interact. energy: 0.299 local terms energy: -98.788607 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -5.084 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -289.884143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446735 (E_RNA) where: Base-Base interactions energy: -180.058 where: short stacking energy: -72.469 Base-Backbone interact. energy: -1.075 local terms energy: -113.313871 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -15.076 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -461.744304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017460 (E_RNA) where: Base-Base interactions energy: -316.063 where: short stacking energy: -118.747 Base-Backbone interact. energy: -1.089 local terms energy: -144.865735 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -458.162526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217606 (E_RNA) where: Base-Base interactions energy: -319.505 where: short stacking energy: -135.598 Base-Backbone interact. energy: -2.396 local terms energy: -137.317324 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -33.708 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: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -420.469643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.469643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719455 (E_RNA) where: Base-Base interactions energy: -292.854 where: short stacking energy: -127.095 Base-Backbone interact. energy: -1.147 local terms energy: -131.718227 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -392.658238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.225740 (E_RNA) where: Base-Base interactions energy: -270.618 where: short stacking energy: -117.384 Base-Backbone interact. energy: 0.091 local terms energy: -127.698381 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -379.097882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409330 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -125.386 Base-Backbone interact. energy: 1.167 local terms energy: -125.134670 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -335.899377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721521 (E_RNA) where: Base-Base interactions energy: -219.123 where: short stacking energy: -91.037 Base-Backbone interact. energy: -0.342 local terms energy: -117.256460 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -333.226453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.226453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.761114 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.645 local terms energy: -112.709985 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -303.899828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.899828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.493204 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.601 local terms energy: -114.653661 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 3.593 (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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -323.410052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.410052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078110 (E_RNA) where: Base-Base interactions energy: -215.646 where: short stacking energy: -93.865 Base-Backbone interact. energy: -1.152 local terms energy: -113.279556 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 6.668 (S_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: 385 Temperature: 1.350000 Total energy: -277.530376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.530376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.006375 (E_RNA) where: Base-Base interactions energy: -186.649 where: short stacking energy: -74.979 Base-Backbone interact. energy: 4.609 local terms energy: -98.966722 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -460.054404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776313 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -131.324 Base-Backbone interact. energy: -1.270 local terms energy: -148.200792 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -464.608534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.608534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138039 (E_RNA) where: Base-Base interactions energy: -311.518 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.959 local terms energy: -152.661819 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -33.589 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -405.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.921213 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -118.629 Base-Backbone interact. energy: -1.066 local terms energy: -148.222515 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 8.378 (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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -382.050637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.934177 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -102.050 Base-Backbone interact. energy: 1.390 local terms energy: -125.442402 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -25.226 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -360.668793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.668793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.749847 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.599 local terms energy: -132.331308 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 6.081 (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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -322.873604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.645157 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.131 local terms energy: -97.860437 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -16.761 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -332.983356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.906097 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -99.981 Base-Backbone interact. energy: -1.596 local terms energy: -114.317521 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -22.541 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -348.411358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.149482 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.565 local terms energy: -119.440582 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -314.688704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.688704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.618987 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.512 local terms energy: -114.439547 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -28.035 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -293.669202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.669202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.611062 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -78.118 Base-Backbone interact. energy: 3.147 local terms energy: -109.484386 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 8.942 (S_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: 387 Temperature: 0.900000 Total energy: -465.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.084856 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -130.186 Base-Backbone interact. energy: 0.754 local terms energy: -150.013646 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -456.938324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014959 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -121.012 Base-Backbone interact. energy: -1.267 local terms energy: -129.811800 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -383.238343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.363613 (E_RNA) where: Base-Base interactions energy: -263.094 where: short stacking energy: -109.019 Base-Backbone interact. energy: 4.872 local terms energy: -125.142237 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -23.922 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -417.976514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.976514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.519641 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.830 local terms energy: -136.214291 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -31.630 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -385.207247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.412793 (E_RNA) where: Base-Base interactions energy: -264.370 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.692 local terms energy: -125.351336 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -22.068 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -340.044508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.044508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.209991 (E_RNA) where: Base-Base interactions energy: -227.010 where: short stacking energy: -101.660 Base-Backbone interact. energy: -1.256 local terms energy: -111.943960 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -320.772842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.772842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.747353 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -65.930 Base-Backbone interact. energy: -0.522 local terms energy: -121.256610 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -16.119 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -340.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.221354 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -100.720 Base-Backbone interact. energy: 0.651 local terms energy: -124.208021 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.134 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -322.458768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922521 (E_RNA) where: Base-Base interactions energy: -222.593 where: short stacking energy: -77.629 Base-Backbone interact. energy: -0.311 local terms energy: -102.017947 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 2.464 (S_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: 387 Temperature: 1.350000 Total energy: -304.659289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.270066 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.095 local terms energy: -110.866319 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -23.385 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -463.171227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.622923 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -140.553 Base-Backbone interact. energy: 2.777 local terms energy: -151.570867 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -35.884 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -446.972490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.972490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.329239 (E_RNA) where: Base-Base interactions energy: -319.174 where: short stacking energy: -122.526 Base-Backbone interact. energy: -1.999 local terms energy: -131.156533 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.332 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -426.753608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.753608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.131132 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.230 local terms energy: -132.249932 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -33.526 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: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -376.607429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.607429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.670863 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -116.864 Base-Backbone interact. energy: -1.031 local terms energy: -129.070884 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -393.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582803 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -115.823 Base-Backbone interact. energy: -1.523 local terms energy: -130.637572 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -26.850 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -341.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343642 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -94.389 Base-Backbone interact. energy: 2.226 local terms energy: -121.999379 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -322.215723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.215723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.294740 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -77.289 Base-Backbone interact. energy: -2.069 local terms energy: -116.317160 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -13.352 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -327.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.677708 (E_RNA) where: Base-Base interactions energy: -220.886 where: short stacking energy: -90.755 Base-Backbone interact. energy: -1.103 local terms energy: -112.688605 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -18.882 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -301.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663193 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -87.808 Base-Backbone interact. energy: 2.702 local terms energy: -103.237584 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -23.268 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -305.593548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.593548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.916418 (E_RNA) where: Base-Base interactions energy: -212.855 where: short stacking energy: -86.267 Base-Backbone interact. energy: 2.848 local terms energy: -95.908821 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -466.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.265405 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -130.498 Base-Backbone interact. energy: 0.190 local terms energy: -145.415515 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -34.683 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -437.072597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.992649 (E_RNA) where: Base-Base interactions energy: -300.174 where: short stacking energy: -133.751 Base-Backbone interact. energy: -1.881 local terms energy: -140.938004 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -33.272 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -436.541146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.778434 (E_RNA) where: Base-Base interactions energy: -301.002 where: short stacking energy: -112.640 Base-Backbone interact. energy: -1.298 local terms energy: -137.479292 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -406.546469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.071713 (E_RNA) where: Base-Base interactions energy: -277.846 where: short stacking energy: -110.999 Base-Backbone interact. energy: -3.057 local terms energy: -130.169268 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -360.193690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.720857 (E_RNA) where: Base-Base interactions energy: -237.805 where: short stacking energy: -104.704 Base-Backbone interact. energy: 0.598 local terms energy: -130.514088 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -334.902147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.902147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229511 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -92.786 Base-Backbone interact. energy: -2.065 local terms energy: -122.769342 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -327.950482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.658168 (E_RNA) where: Base-Base interactions energy: -218.546 where: short stacking energy: -93.001 Base-Backbone interact. energy: -1.136 local terms energy: -108.975368 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -18.431 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -308.287042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.434706 (E_RNA) where: Base-Base interactions energy: -202.841 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.596 local terms energy: -109.997339 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -278.627921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.627921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016096 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -68.964 Base-Backbone interact. energy: 0.325 local terms energy: -101.042414 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -313.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427089 (E_RNA) where: Base-Base interactions energy: -220.159 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.427 local terms energy: -95.841882 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -16.925 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -464.465156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900872 (E_RNA) where: Base-Base interactions energy: -316.922 where: short stacking energy: -122.002 Base-Backbone interact. energy: -1.582 local terms energy: -146.397374 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -439.689774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.559888 (E_RNA) where: Base-Base interactions energy: -299.741 where: short stacking energy: -133.699 Base-Backbone interact. energy: -2.579 local terms energy: -142.239924 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 4.870 (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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -436.118032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.118032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664770 (E_RNA) where: Base-Base interactions energy: -292.412 where: short stacking energy: -103.378 Base-Backbone interact. energy: -1.392 local terms energy: -143.861254 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -392.496334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388294 (E_RNA) where: Base-Base interactions energy: -257.943 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.931 local terms energy: -136.514828 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -351.184408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.629886 (E_RNA) where: Base-Base interactions energy: -229.226 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.618 local terms energy: -124.786379 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 3.445 (S_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: 390 Temperature: 1.150000 Total energy: -342.935657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.935657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.314328 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -85.802 Base-Backbone interact. energy: -2.347 local terms energy: -116.731836 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -14.887 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -354.256526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.256526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088377 (E_RNA) where: Base-Base interactions energy: -226.216 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.565 local terms energy: -132.307650 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -327.435554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.435554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820212 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.957 local terms energy: -101.728112 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -318.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.395617 (E_RNA) where: Base-Base interactions energy: -212.795 where: short stacking energy: -87.595 Base-Backbone interact. energy: -1.419 local terms energy: -109.181814 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -15.451 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -301.977553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680376 (E_RNA) where: Base-Base interactions energy: -206.382 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.758 local terms energy: -97.540014 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -471.713336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.028833 (E_RNA) where: Base-Base interactions energy: -335.553 where: short stacking energy: -120.022 Base-Backbone interact. energy: -1.142 local terms energy: -135.334540 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -438.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.417178 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.929 local terms energy: -141.749251 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -428.998691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.027091 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.446 local terms energy: -145.887279 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -385.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379353 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -109.495 Base-Backbone interact. energy: -1.360 local terms energy: -122.604448 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -18.358 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -386.012018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.012018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.553107 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.893 local terms energy: -127.635043 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 8.541 (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: 391 Temperature: 1.150000 Total energy: -373.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110108 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -94.724 Base-Backbone interact. energy: 0.133 local terms energy: -132.581877 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -324.276889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.276889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.450649 (E_RNA) where: Base-Base interactions energy: -221.353 where: short stacking energy: -104.320 Base-Backbone interact. energy: 1.234 local terms energy: -110.331975 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -333.172493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.172493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.342181 (E_RNA) where: Base-Base interactions energy: -229.307 where: short stacking energy: -80.351 Base-Backbone interact. energy: -0.783 local terms energy: -104.252466 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -311.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485692 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -84.722 Base-Backbone interact. energy: -3.249 local terms energy: -108.544558 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 7.373 (S_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: 391 Temperature: 1.350000 Total energy: -294.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674305 (E_RNA) where: Base-Base interactions energy: -194.546 where: short stacking energy: -71.428 Base-Backbone interact. energy: 0.110 local terms energy: -103.238319 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -463.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.062327 (E_RNA) where: Base-Base interactions energy: -325.968 where: short stacking energy: -121.019 Base-Backbone interact. energy: 0.264 local terms energy: -141.358368 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -452.805002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.020329 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.361 local terms energy: -143.458156 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -398.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.837688 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -120.867 Base-Backbone interact. energy: -1.296 local terms energy: -136.839279 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -407.395515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.495186 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.320 local terms energy: -129.568211 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -32.621 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -401.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689971 (E_RNA) where: Base-Base interactions energy: -272.331 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.557 local terms energy: -132.802082 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -349.233969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.233969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852318 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -93.607 Base-Backbone interact. energy: 1.420 local terms energy: -127.124622 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -22.841 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -347.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.858007 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -98.719 Base-Backbone interact. energy: 0.767 local terms energy: -125.359757 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -324.242646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536741 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -84.591 Base-Backbone interact. energy: -1.021 local terms energy: -113.053834 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -293.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996710 (E_RNA) where: Base-Base interactions energy: -194.035 where: short stacking energy: -77.269 Base-Backbone interact. energy: 1.261 local terms energy: -105.222956 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -299.777346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.777346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.747411 (E_RNA) where: Base-Base interactions energy: -200.705 where: short stacking energy: -84.141 Base-Backbone interact. energy: -1.115 local terms energy: -102.927471 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -472.949784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.949784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153134 (E_RNA) where: Base-Base interactions energy: -331.400 where: short stacking energy: -125.621 Base-Backbone interact. energy: -1.458 local terms energy: -141.295207 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -30.201 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -424.038832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.038832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.617590 (E_RNA) where: Base-Base interactions energy: -288.154 where: short stacking energy: -116.143 Base-Backbone interact. energy: 3.809 local terms energy: -140.272680 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -406.202240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.202240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.465204 (E_RNA) where: Base-Base interactions energy: -282.236 where: short stacking energy: -103.184 Base-Backbone interact. energy: -2.214 local terms energy: -125.015728 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -24.203 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -392.587221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.245968 (E_RNA) where: Base-Base interactions energy: -272.951 where: short stacking energy: -117.986 Base-Backbone interact. energy: 0.781 local terms energy: -127.076439 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -29.799 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -407.331345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.331345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317273 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.016 local terms energy: -122.504249 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -364.840805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.840805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752558 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.355 local terms energy: -128.248216 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 3.912 (S_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: 393 Temperature: 1.200000 Total energy: -347.885689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.885689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001195 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.693 local terms energy: -118.175750 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -303.107304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.107304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.820435 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -82.070 Base-Backbone interact. energy: -1.674 local terms energy: -117.091845 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -319.365791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577351 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -85.336 Base-Backbone interact. energy: 1.684 local terms energy: -113.827959 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 2.212 (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: 393 Temperature: 1.350000 Total energy: -318.476423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.476423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644313 (E_RNA) where: Base-Base interactions energy: -221.215 where: short stacking energy: -93.236 Base-Backbone interact. energy: -1.595 local terms energy: -102.834716 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 7.168 (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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -442.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807231 (E_RNA) where: Base-Base interactions energy: -291.128 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.068 local terms energy: -151.611822 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -440.897874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.897874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029345 (E_RNA) where: Base-Base interactions energy: -306.787 where: short stacking energy: -111.034 Base-Backbone interact. energy: 4.506 local terms energy: -139.747617 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -412.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422622 (E_RNA) where: Base-Base interactions energy: -282.859 where: short stacking energy: -112.071 Base-Backbone interact. energy: -1.117 local terms energy: -133.446634 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -386.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588282 (E_RNA) where: Base-Base interactions energy: -259.532 where: short stacking energy: -107.164 Base-Backbone interact. energy: -1.559 local terms energy: -131.497310 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -397.293093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.813879 (E_RNA) where: Base-Base interactions energy: -262.464 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.495 local terms energy: -134.854537 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.644 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -359.302347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.662615 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -96.223 Base-Backbone interact. energy: -1.026 local terms energy: -125.333609 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -342.136866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.474433 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -101.961 Base-Backbone interact. energy: -1.016 local terms energy: -114.976736 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -302.304797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.304797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.658629 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -85.479 Base-Backbone interact. energy: -1.719 local terms energy: -104.158009 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 4.354 (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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -303.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.121105 (E_RNA) where: Base-Base interactions energy: -206.044 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.682 local terms energy: -98.395159 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -301.843593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.843593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.712954 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -79.504 Base-Backbone interact. energy: -1.111 local terms energy: -108.922066 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 2.869 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -440.746807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.746807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.174471 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -120.144 Base-Backbone interact. energy: 0.386 local terms energy: -139.556515 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -404.108673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.108673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.368541 (E_RNA) where: Base-Base interactions energy: -283.110 where: short stacking energy: -126.724 Base-Backbone interact. energy: -1.365 local terms energy: -124.893871 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.673 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -438.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.119405 (E_RNA) where: Base-Base interactions energy: -290.327 where: short stacking energy: -120.582 Base-Backbone interact. energy: 0.001 local terms energy: -151.793696 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -394.086479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.086479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.105359 (E_RNA) where: Base-Base interactions energy: -268.785 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.273 local terms energy: -129.046904 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -31.936 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -384.204757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662384 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.465 local terms energy: -129.299074 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -27.565 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -355.519295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.343242 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -94.307 Base-Backbone interact. energy: 4.166 local terms energy: -141.122403 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -349.957275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127210 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -104.612 Base-Backbone interact. energy: 5.098 local terms energy: -115.177867 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -20.605 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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -312.420941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.420941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.400304 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -71.215 Base-Backbone interact. energy: -1.324 local terms energy: -117.257732 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -12.616 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -334.552257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.027062 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -96.176 Base-Backbone interact. energy: -1.638 local terms energy: -110.106038 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -22.672 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -289.240886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.240886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.800620 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.611 local terms energy: -92.367806 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -444.609369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101397 (E_RNA) where: Base-Base interactions energy: -304.195 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.741 local terms energy: -141.647764 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.555 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -420.058777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.058777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823168 (E_RNA) where: Base-Base interactions energy: -295.119 where: short stacking energy: -111.934 Base-Backbone interact. energy: 0.155 local terms energy: -129.859433 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -444.798309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486826 (E_RNA) where: Base-Base interactions energy: -315.670 where: short stacking energy: -138.326 Base-Backbone interact. energy: 0.995 local terms energy: -130.811333 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -370.133493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.133493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.985788 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.665 local terms energy: -130.549034 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -22.490 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -361.082650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.082650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768640 (E_RNA) where: Base-Base interactions energy: -236.832 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.330 local terms energy: -128.605856 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -363.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.521436 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -105.593 Base-Backbone interact. energy: 0.558 local terms energy: -122.109925 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -332.978306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.978306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.356042 (E_RNA) where: Base-Base interactions energy: -222.715 where: short stacking energy: -89.075 Base-Backbone interact. energy: -1.314 local terms energy: -112.326835 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -330.966057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427410 (E_RNA) where: Base-Base interactions energy: -207.922 where: short stacking energy: -97.591 Base-Backbone interact. energy: 1.026 local terms energy: -125.531226 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.062 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -317.262114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.056988 (E_RNA) where: Base-Base interactions energy: -202.654 where: short stacking energy: -79.271 Base-Backbone interact. energy: -1.055 local terms energy: -114.347586 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -311.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393975 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -88.270 Base-Backbone interact. energy: -4.174 local terms energy: -112.382566 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 6.474 (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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -436.087927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.460841 (E_RNA) where: Base-Base interactions energy: -296.795 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.246 local terms energy: -144.420512 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 5.373 (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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -456.243880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.243880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.482794 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -120.253 Base-Backbone interact. energy: -1.494 local terms energy: -138.276541 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -430.660517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.660517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.270248 (E_RNA) where: Base-Base interactions energy: -299.158 where: short stacking energy: -117.581 Base-Backbone interact. energy: -1.365 local terms energy: -135.747355 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -391.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936346 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.743 local terms energy: -138.586680 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -33.893 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -366.749506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.749506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622117 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.722 local terms energy: -127.489891 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -338.683906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.422239 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -88.072 Base-Backbone interact. energy: 1.266 local terms energy: -118.403621 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -346.149524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.149524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.995100 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.309 local terms energy: -127.205510 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -328.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.758275 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.132 local terms energy: -128.241987 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -314.754022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.754022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.557355 (E_RNA) where: Base-Base interactions energy: -209.051 where: short stacking energy: -86.580 Base-Backbone interact. energy: -1.340 local terms energy: -105.166478 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -308.711260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.711260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.707226 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -77.839 Base-Backbone interact. energy: -1.187 local terms energy: -101.343073 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -441.882288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.834061 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -120.018 Base-Backbone interact. energy: 0.299 local terms energy: -143.668348 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 3.952 (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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -458.261664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.261664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089738 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -123.074 Base-Backbone interact. energy: -1.085 local terms energy: -127.657655 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -429.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.030067 (E_RNA) where: Base-Base interactions energy: -300.225 where: short stacking energy: -122.505 Base-Backbone interact. energy: 0.603 local terms energy: -137.408301 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -377.118843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429695 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -100.239 Base-Backbone interact. energy: 0.577 local terms energy: -130.808212 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -29.874 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -381.258206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.630073 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.563 local terms energy: -137.004179 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -29.972 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -341.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.248930 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -103.020 Base-Backbone interact. energy: -1.647 local terms energy: -125.392970 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -339.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.003045 (E_RNA) where: Base-Base interactions energy: -225.216 where: short stacking energy: -94.914 Base-Backbone interact. energy: 1.108 local terms energy: -117.894499 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -19.987 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -324.331445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.331445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.138316 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -89.958 Base-Backbone interact. energy: 0.048 local terms energy: -111.415171 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.554 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -322.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.559331 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -87.338 Base-Backbone interact. energy: 0.325 local terms energy: -117.708995 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -21.514 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -308.752466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.752466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512395 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.597 local terms energy: -107.969797 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 3.760 (S_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: 399 Temperature: 0.900000 Total energy: -432.169565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.169565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.150113 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -131.470 Base-Backbone interact. energy: 1.446 local terms energy: -141.683173 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -448.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.174569 (E_RNA) where: Base-Base interactions energy: -323.450 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.714 local terms energy: -131.011174 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -443.170486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.170486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.891473 (E_RNA) where: Base-Base interactions energy: -305.690 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.984 local terms energy: -138.217899 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -30.282 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -410.789811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.789811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994087 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.201 local terms energy: -147.111827 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -33.519 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -378.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.320418 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -94.420 Base-Backbone interact. energy: -1.144 local terms energy: -123.972163 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -368.980821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.980821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.945048 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -103.980 Base-Backbone interact. energy: 2.534 local terms energy: -128.023006 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -343.324190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.324190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.752046 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -88.427 Base-Backbone interact. energy: 0.614 local terms energy: -113.982791 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -338.393644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.393644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967531 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -93.801 Base-Backbone interact. energy: 1.004 local terms energy: -109.443302 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -21.571 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -306.144857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.144857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.337767 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.439 local terms energy: -105.548670 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -22.008 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -292.199544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.199544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.512252 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -77.794 Base-Backbone interact. energy: 0.265 local terms energy: -99.164272 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -448.233618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.880480 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -135.558 Base-Backbone interact. energy: -1.878 local terms energy: -143.771954 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -414.648194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939508 (E_RNA) where: Base-Base interactions energy: -276.789 where: short stacking energy: -132.908 Base-Backbone interact. energy: 1.680 local terms energy: -144.830283 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -451.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.832915 (E_RNA) where: Base-Base interactions energy: -317.355 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.140 local terms energy: -135.337938 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -27.927 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -393.722170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.752256 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -107.158 Base-Backbone interact. energy: 3.125 local terms energy: -124.234345 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 3.030 (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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -373.164153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000180 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.106 local terms energy: -119.330763 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -373.637288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.637288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822213 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.967 local terms energy: -123.708945 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -27.798 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -342.417537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.417537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.043948 (E_RNA) where: Base-Base interactions energy: -223.007 where: short stacking energy: -85.510 Base-Backbone interact. energy: -2.333 local terms energy: -118.704212 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -324.691862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.691862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.085632 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -88.771 Base-Backbone interact. energy: 1.449 local terms energy: -115.956988 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -305.852711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.852711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.695234 (E_RNA) where: Base-Base interactions energy: -207.517 where: short stacking energy: -87.402 Base-Backbone interact. energy: 0.472 local terms energy: -104.650691 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -299.311413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.354450 (E_RNA) where: Base-Base interactions energy: -200.866 where: short stacking energy: -82.640 Base-Backbone interact. energy: -1.783 local terms energy: -97.705287 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -13.678 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -451.478807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.478807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.091414 (E_RNA) where: Base-Base interactions energy: -305.649 where: short stacking energy: -143.063 Base-Backbone interact. energy: -1.867 local terms energy: -149.575613 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 5.613 (S_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: 401 Temperature: 0.950000 Total energy: -468.213570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.213570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.294129 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -111.714 Base-Backbone interact. energy: -1.182 local terms energy: -126.682694 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -397.175447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655037 (E_RNA) where: Base-Base interactions energy: -261.261 where: short stacking energy: -94.506 Base-Backbone interact. energy: -1.676 local terms energy: -135.717949 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -392.251162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.251162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439143 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -130.948 Base-Backbone interact. energy: 1.826 local terms energy: -137.306295 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -376.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280487 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.263 local terms energy: -125.342737 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 1.902 (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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -359.654650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.848182 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.777 local terms energy: -125.318465 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.296 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -314.315965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291555 (E_RNA) where: Base-Base interactions energy: -206.732 where: short stacking energy: -80.791 Base-Backbone interact. energy: -1.033 local terms energy: -110.526793 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -334.071844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.710486 (E_RNA) where: Base-Base interactions energy: -214.069 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.124 local terms energy: -120.517972 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -315.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.382785 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -83.776 Base-Backbone interact. energy: -1.688 local terms energy: -106.676438 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -275.202840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.202840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.154469 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -73.156 Base-Backbone interact. energy: -2.184 local terms energy: -101.149756 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -479.893042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.638041 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.742 local terms energy: -145.017564 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -430.937139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.937139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.645471 (E_RNA) where: Base-Base interactions energy: -295.627 where: short stacking energy: -134.985 Base-Backbone interact. energy: -0.323 local terms energy: -142.695164 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -34.809 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -421.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.344084 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -128.090 Base-Backbone interact. energy: 0.449 local terms energy: -146.563639 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -402.126193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.126193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655944 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -120.539 Base-Backbone interact. energy: 0.942 local terms energy: -136.227368 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -372.853995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.853995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.056061 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -108.484 Base-Backbone interact. energy: 1.553 local terms energy: -137.952337 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -359.415878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463874 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -94.417 Base-Backbone interact. energy: 1.314 local terms energy: -122.400255 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -343.304669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.304669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407668 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -96.524 Base-Backbone interact. energy: 0.846 local terms energy: -121.870703 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -20.262 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -340.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325641 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -85.142 Base-Backbone interact. energy: -1.043 local terms energy: -107.925074 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -306.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437418 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.504 local terms energy: -115.399260 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -309.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.806287 (E_RNA) where: Base-Base interactions energy: -203.619 where: short stacking energy: -74.351 Base-Backbone interact. energy: 4.902 local terms energy: -116.088792 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -19.959 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -464.650256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.950609 (E_RNA) where: Base-Base interactions energy: -332.939 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.519 local terms energy: -131.492803 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -427.794304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.794304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846704 (E_RNA) where: Base-Base interactions energy: -293.319 where: short stacking energy: -127.689 Base-Backbone interact. energy: -1.264 local terms energy: -139.264433 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -30.219 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -418.967016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.967016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.647371 (E_RNA) where: Base-Base interactions energy: -286.600 where: short stacking energy: -130.479 Base-Backbone interact. energy: -1.572 local terms energy: -138.475113 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -413.242837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.242837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.348442 (E_RNA) where: Base-Base interactions energy: -287.013 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.623 local terms energy: -127.711726 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -29.311 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -359.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.349312 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.830 local terms energy: -129.649479 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -364.299160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.299160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851939 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.254 local terms energy: -131.304650 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -341.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454373 (E_RNA) where: Base-Base interactions energy: -226.450 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.736 local terms energy: -119.268607 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -324.072404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.505469 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.338 local terms energy: -102.774371 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -12.881 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -303.316267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.316267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.338836 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -89.389 Base-Backbone interact. energy: -2.494 local terms energy: -120.519052 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -307.312779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.312779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028105 (E_RNA) where: Base-Base interactions energy: -211.776 where: short stacking energy: -87.751 Base-Backbone interact. energy: 0.771 local terms energy: -102.022825 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -480.329532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.498078 (E_RNA) where: Base-Base interactions energy: -343.752 where: short stacking energy: -124.839 Base-Backbone interact. energy: -1.813 local terms energy: -135.932347 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -29.866 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -410.541414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.541414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.200016 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -110.156 Base-Backbone interact. energy: -1.878 local terms energy: -141.537284 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -430.792793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.578901 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -114.421 Base-Backbone interact. energy: 2.362 local terms energy: -140.993547 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -27.089 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -389.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072430 (E_RNA) where: Base-Base interactions energy: -264.647 where: short stacking energy: -116.142 Base-Backbone interact. energy: -2.088 local terms energy: -125.337344 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -363.908321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.286390 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.518 local terms energy: -132.023036 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -357.830294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.830294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056934 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.083 local terms energy: -125.381761 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -316.360298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.594595 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -92.455 Base-Backbone interact. energy: 2.834 local terms energy: -107.542454 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -321.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.618629 (E_RNA) where: Base-Base interactions energy: -212.079 where: short stacking energy: -95.503 Base-Backbone interact. energy: 0.184 local terms energy: -110.723579 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.177 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -314.966550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.966550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.914131 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -88.095 Base-Backbone interact. energy: 1.538 local terms energy: -116.178851 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 2.948 (S_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: -292.394269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661461 (E_RNA) where: Base-Base interactions energy: -181.842 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.948 local terms energy: -112.870818 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -6.210 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -501.515647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.725675 (E_RNA) where: Base-Base interactions energy: -377.231 where: short stacking energy: -141.249 Base-Backbone interact. energy: -2.853 local terms energy: -123.641697 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -29.869 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: 405 Temperature: 0.950000 Total energy: -433.142046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.142046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.809899 (E_RNA) where: Base-Base interactions energy: -294.722 where: short stacking energy: -128.547 Base-Backbone interact. energy: 0.561 local terms energy: -141.649185 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -31.027 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -396.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.629412 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -120.866 Base-Backbone interact. energy: 1.635 local terms energy: -141.443014 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -31.727 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -377.026657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531198 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.553 local terms energy: -126.308582 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -23.955 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -371.849801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289557 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -99.440 Base-Backbone interact. energy: -1.815 local terms energy: -115.346988 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -354.331786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.331786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.305932 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -107.909 Base-Backbone interact. energy: -1.429 local terms energy: -113.546480 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.062 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -352.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738855 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -110.547 Base-Backbone interact. energy: -1.215 local terms energy: -116.580870 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -353.035351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126776 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -93.793 Base-Backbone interact. energy: -1.587 local terms energy: -118.444649 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -21.659 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -308.539676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.539676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.477906 (E_RNA) where: Base-Base interactions energy: -212.702 where: short stacking energy: -92.235 Base-Backbone interact. energy: 3.919 local terms energy: -100.694249 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -292.934929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.934929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934857 (E_RNA) where: Base-Base interactions energy: -199.912 where: short stacking energy: -77.613 Base-Backbone interact. energy: 2.523 local terms energy: -97.546061 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -501.614454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015172 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.660 local terms energy: -135.691340 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -25.369 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -445.478545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.775598 (E_RNA) where: Base-Base interactions energy: -313.778 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.755 local terms energy: -134.242926 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -421.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.424714 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.292 local terms energy: -147.454315 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -380.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.297160 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.848 local terms energy: -146.037591 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -391.561402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092334 (E_RNA) where: Base-Base interactions energy: -279.725 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.326 local terms energy: -112.041013 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -353.843641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.843641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.538871 (E_RNA) where: Base-Base interactions energy: -241.193 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.162 local terms energy: -115.183919 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 2.695 (S_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: -353.989304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.709572 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -92.450 Base-Backbone interact. energy: 1.120 local terms energy: -112.126166 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -336.603283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.603283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642120 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -93.703 Base-Backbone interact. energy: 0.150 local terms energy: -117.153540 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -310.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422552 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -90.526 Base-Backbone interact. energy: -1.125 local terms energy: -111.808550 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -291.591837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.591837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.905748 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -73.963 Base-Backbone interact. energy: 0.113 local terms energy: -103.487943 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -504.573125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.892134 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -126.714 Base-Backbone interact. energy: 0.525 local terms energy: -138.093426 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 1.319 (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: 407 Temperature: 0.950000 Total energy: -463.952801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224776 (E_RNA) where: Base-Base interactions energy: -332.010 where: short stacking energy: -122.757 Base-Backbone interact. energy: 0.880 local terms energy: -136.094842 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 3.272 (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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -402.449669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.449669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.548938 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.492 local terms energy: -138.599971 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 6.099 (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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -389.532636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.736268 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -109.770 Base-Backbone interact. energy: -1.837 local terms energy: -135.325441 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -25.133 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -389.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604530 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -120.701 Base-Backbone interact. energy: 1.967 local terms energy: -133.150687 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -26.055 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -343.728539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.273764 (E_RNA) where: Base-Base interactions energy: -225.260 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.869 local terms energy: -119.145133 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -21.143 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -318.129342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.129342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.035513 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.109 local terms energy: -114.081324 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -10.604 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -303.628193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.628193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.232832 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -93.585 Base-Backbone interact. energy: -1.090 local terms energy: -101.258319 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -16.445 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -341.959112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.147067 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.641 local terms energy: -113.296047 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -28.712 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -293.361399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.330502 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -81.761 Base-Backbone interact. energy: -1.559 local terms energy: -113.667195 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -17.703 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -504.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521653 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -134.510 Base-Backbone interact. energy: -2.434 local terms energy: -133.199293 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -28.736 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -475.979467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.979467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.058937 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -123.654 Base-Backbone interact. energy: -1.224 local terms energy: -138.262016 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -413.178723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.064043 (E_RNA) where: Base-Base interactions energy: -286.959 where: short stacking energy: -125.941 Base-Backbone interact. energy: -0.585 local terms energy: -131.520600 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -31.014 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -381.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.826492 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -102.612 Base-Backbone interact. energy: -1.301 local terms energy: -131.532027 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -381.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809612 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -91.681 Base-Backbone interact. energy: 0.818 local terms energy: -133.508233 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -346.015677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.108501 (E_RNA) where: Base-Base interactions energy: -233.585 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.332 local terms energy: -115.191164 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -21.469 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -324.668295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.639409 (E_RNA) where: Base-Base interactions energy: -216.015 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.247 local terms energy: -109.377160 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -324.309321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.000198 (E_RNA) where: Base-Base interactions energy: -215.486 where: short stacking energy: -95.772 Base-Backbone interact. energy: 1.082 local terms energy: -115.595575 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -27.122 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -341.849612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869769 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.304 local terms energy: -111.336629 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -281.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.549804 (E_RNA) where: Base-Base interactions energy: -194.693 where: short stacking energy: -81.844 Base-Backbone interact. energy: 2.931 local terms energy: -97.788455 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -506.955034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.955034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937766 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -128.924 Base-Backbone interact. energy: -1.656 local terms energy: -136.640186 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -28.824 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -473.673003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.673003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301367 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -119.692 Base-Backbone interact. energy: 0.412 local terms energy: -140.221468 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -29.189 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -397.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.031339 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -104.581 Base-Backbone interact. energy: -1.562 local terms energy: -129.185457 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 3.901 (S_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: 409 Temperature: 1.050000 Total energy: -366.817207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.353376 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -110.187 Base-Backbone interact. energy: 1.148 local terms energy: -123.962241 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -379.952035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.952035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.871963 (E_RNA) where: Base-Base interactions energy: -263.108 where: short stacking energy: -116.555 Base-Backbone interact. energy: -2.128 local terms energy: -118.635761 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -332.995870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.435246 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.966 local terms energy: -117.752409 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -17.147 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -346.503609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.503609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.473407 (E_RNA) where: Base-Base interactions energy: -234.698 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.844 local terms energy: -118.931715 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 7.970 (S_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: 409 Temperature: 1.250000 Total energy: -311.002699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.002699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.978707 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.602 local terms energy: -98.752529 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -290.558747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.558747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.263339 (E_RNA) where: Base-Base interactions energy: -179.324 where: short stacking energy: -69.420 Base-Backbone interact. energy: -3.612 local terms energy: -111.327006 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -308.699693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.699693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.454758 (E_RNA) where: Base-Base interactions energy: -209.611 where: short stacking energy: -68.261 Base-Backbone interact. energy: 5.571 local terms energy: -105.414095 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -510.724423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542237 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -128.234 Base-Backbone interact. energy: 1.476 local terms energy: -151.561495 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -468.975886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.162564 (E_RNA) where: Base-Base interactions energy: -324.379 where: short stacking energy: -134.895 Base-Backbone interact. energy: -1.486 local terms energy: -145.297653 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -401.270167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.270167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.580760 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -121.021 Base-Backbone interact. energy: 0.035 local terms energy: -139.034670 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 7.311 (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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -366.108337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391061 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -119.224 Base-Backbone interact. energy: -1.139 local terms energy: -119.232554 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -370.455935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763442 (E_RNA) where: Base-Base interactions energy: -245.521 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.814 local terms energy: -128.428950 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -26.225 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.808838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.808838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.520820 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.271 local terms energy: -116.095397 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -349.491402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.491402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978117 (E_RNA) where: Base-Base interactions energy: -227.982 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.354 local terms energy: -122.642036 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.112 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -317.229541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.229541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.491051 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -93.809 Base-Backbone interact. energy: 0.251 local terms energy: -111.239792 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 5.262 (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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -309.806589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.806589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484227 (E_RNA) where: Base-Base interactions energy: -191.605 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.681 local terms energy: -121.198334 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -24.059 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -303.947540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.098987 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -99.799 Base-Backbone interact. energy: 0.254 local terms energy: -113.629274 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -23.356 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -497.558822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.308848 (E_RNA) where: Base-Base interactions energy: -357.434 where: short stacking energy: -123.545 Base-Backbone interact. energy: -1.706 local terms energy: -140.168943 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -477.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602469 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -124.554 Base-Backbone interact. energy: -1.389 local terms energy: -144.490804 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.228 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -399.525654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.525654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183042 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -120.447 Base-Backbone interact. energy: -1.946 local terms energy: -144.297430 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -373.423880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910719 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -102.740 Base-Backbone interact. energy: 0.141 local terms energy: -134.089260 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -382.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021253 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -105.192 Base-Backbone interact. energy: 4.790 local terms energy: -125.084949 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -24.673 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -382.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.418820 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -117.139 Base-Backbone interact. energy: -1.489 local terms energy: -122.598834 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 6.210 (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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -355.929328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119838 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -95.655 Base-Backbone interact. energy: -1.534 local terms energy: -119.874336 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -20.059 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -312.109683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.109683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.446321 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.217 local terms energy: -116.461447 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 8.337 (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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -309.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361843 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -81.591 Base-Backbone interact. energy: 4.085 local terms energy: -115.665911 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -11.841 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -297.001141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.001141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.561811 (E_RNA) where: Base-Base interactions energy: -188.322 where: short stacking energy: -77.083 Base-Backbone interact. energy: 3.219 local terms energy: -115.458749 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -22.473 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -505.003671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632557 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -123.504 Base-Backbone interact. energy: -1.198 local terms energy: -149.250219 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -32.013 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -466.646381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497111 (E_RNA) where: Base-Base interactions energy: -336.098 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.921 local terms energy: -132.478446 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -32.943 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -412.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.144537 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.844 local terms energy: -130.343638 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -398.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.616157 (E_RNA) where: Base-Base interactions energy: -268.197 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.870 local terms energy: -129.548882 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -377.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840389 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.866 local terms energy: -132.976650 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -34.289 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -388.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915907 (E_RNA) where: Base-Base interactions energy: -268.532 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.526 local terms energy: -119.858165 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -24.025 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -339.169156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.692244 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -90.007 Base-Backbone interact. energy: -0.953 local terms energy: -121.679028 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -20.103 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -309.590887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791439 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -84.478 Base-Backbone interact. energy: -1.403 local terms energy: -109.007593 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -17.129 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -323.165645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.165645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451640 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -91.517 Base-Backbone interact. energy: 0.221 local terms energy: -112.965575 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -295.172712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.172712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.986928 (E_RNA) where: Base-Base interactions energy: -188.487 where: short stacking energy: -79.714 Base-Backbone interact. energy: 1.195 local terms energy: -108.694923 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -505.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244285 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.340 local terms energy: -143.279262 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -35.632 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -442.383099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.643967 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.920 local terms energy: -140.962628 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -456.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.523456 (E_RNA) where: Base-Base interactions energy: -330.677 where: short stacking energy: -122.320 Base-Backbone interact. energy: 2.847 local terms energy: -130.693288 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -413.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.658783 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -107.759 Base-Backbone interact. energy: -1.304 local terms energy: -147.213233 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -27.057 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -379.919158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.919158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.141781 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.259 local terms energy: -122.634934 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 5.223 (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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -341.577603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.577603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035094 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -99.589 Base-Backbone interact. energy: 0.669 local terms energy: -129.552622 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 6.457 (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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -344.268795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.268795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.930126 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.795 local terms energy: -117.724810 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -339.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.381147 (E_RNA) where: Base-Base interactions energy: -223.524 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.226 local terms energy: -119.631249 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 4.330 (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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -314.356525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.356525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.336088 (E_RNA) where: Base-Base interactions energy: -213.744 where: short stacking energy: -87.620 Base-Backbone interact. energy: 1.409 local terms energy: -105.000644 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -311.164033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.164033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.567116 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.258 local terms energy: -92.911627 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -510.162400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906506 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.994 local terms energy: -140.737660 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -34.976 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -425.909389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.909389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214452 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -120.329 Base-Backbone interact. energy: -1.287 local terms energy: -139.685211 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -30.892 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -466.269676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.269676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741078 (E_RNA) where: Base-Base interactions energy: -335.991 where: short stacking energy: -122.277 Base-Backbone interact. energy: 2.976 local terms energy: -135.726423 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -35.004 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -387.555496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.476056 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.630 local terms energy: -129.057254 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -24.937 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -366.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.969337 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.941 local terms energy: -147.535242 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -34.229 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -363.069969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.687389 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.603 local terms energy: -126.256462 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 7.617 (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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -338.740969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.740969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437422 (E_RNA) where: Base-Base interactions energy: -224.256 where: short stacking energy: -94.120 Base-Backbone interact. energy: -2.095 local terms energy: -117.086984 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -326.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.709870 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -96.502 Base-Backbone interact. energy: 3.961 local terms energy: -110.767777 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -324.622060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.622060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922045 (E_RNA) where: Base-Base interactions energy: -217.511 where: short stacking energy: -77.140 Base-Backbone interact. energy: 4.786 local terms energy: -112.197376 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -299.216126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.216126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.792822 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -86.818 Base-Backbone interact. energy: -1.159 local terms energy: -107.218235 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -20.650 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -494.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653683 (E_RNA) where: Base-Base interactions energy: -350.456 where: short stacking energy: -126.697 Base-Backbone interact. energy: -1.517 local terms energy: -143.680209 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -475.084769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621253 (E_RNA) where: Base-Base interactions energy: -342.494 where: short stacking energy: -132.508 Base-Backbone interact. energy: 0.673 local terms energy: -136.800873 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -411.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.440395 (E_RNA) where: Base-Base interactions energy: -271.316 where: short stacking energy: -127.742 Base-Backbone interact. energy: -1.274 local terms energy: -143.850583 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -400.822544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.683895 (E_RNA) where: Base-Base interactions energy: -277.184 where: short stacking energy: -100.338 Base-Backbone interact. energy: -1.301 local terms energy: -123.199519 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.471 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: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -387.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873222 (E_RNA) where: Base-Base interactions energy: -260.382 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.556 local terms energy: -131.935316 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -364.984704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.984704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996977 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.961 local terms energy: -124.224336 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.075 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -348.925364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.925364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.596861 (E_RNA) where: Base-Base interactions energy: -222.970 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.707 local terms energy: -130.919578 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 5.671 (S_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: 415 Temperature: 1.250000 Total energy: -325.533504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.117164 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.990 local terms energy: -120.454677 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -27.694 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -302.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.363330 (E_RNA) where: Base-Base interactions energy: -186.309 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.451 local terms energy: -116.602914 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -288.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581817 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.297 local terms energy: -91.670977 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -478.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947573 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -134.503 Base-Backbone interact. energy: 2.379 local terms energy: -144.998327 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 3.560 (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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -484.957283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299702 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -109.461 Base-Backbone interact. energy: -2.608 local terms energy: -148.445922 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -415.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.279244 (E_RNA) where: Base-Base interactions energy: -286.880 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.793 local terms energy: -128.606288 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -431.005025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.005025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.343881 (E_RNA) where: Base-Base interactions energy: -292.171 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.600 local terms energy: -138.573407 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -384.288009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.177532 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -110.030 Base-Backbone interact. energy: 0.177 local terms energy: -148.360040 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -354.634636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.634636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.380182 (E_RNA) where: Base-Base interactions energy: -239.205 where: short stacking energy: -94.741 Base-Backbone interact. energy: -0.457 local terms energy: -120.717790 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -369.145185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985036 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.619 local terms energy: -115.099864 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -316.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760176 (E_RNA) where: Base-Base interactions energy: -218.218 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.995 local terms energy: -104.547040 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -302.671944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.281831 (E_RNA) where: Base-Base interactions energy: -203.731 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.040 local terms energy: -104.510949 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -313.702192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.702192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.230267 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -95.400 Base-Backbone interact. energy: 1.604 local terms energy: -112.645328 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -11.964 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -468.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101977 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -122.126 Base-Backbone interact. energy: -1.376 local terms energy: -140.821913 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 2.182 (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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -480.414829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.414829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406953 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -121.907 Base-Backbone interact. energy: 3.288 local terms energy: -125.810112 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -27.251 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -409.568246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.568246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109993 (E_RNA) where: Base-Base interactions energy: -287.296 where: short stacking energy: -117.349 Base-Backbone interact. energy: -1.316 local terms energy: -121.498023 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -27.245 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -421.636358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.636358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.724410 (E_RNA) where: Base-Base interactions energy: -283.405 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.437 local terms energy: -144.881788 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 7.088 (S_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: 417 Temperature: 1.100000 Total energy: -392.820638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.399088 (E_RNA) where: Base-Base interactions energy: -266.460 where: short stacking energy: -105.481 Base-Backbone interact. energy: -1.906 local terms energy: -131.033218 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -401.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.537164 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.697 local terms energy: -117.146923 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -352.262584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.262584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.785707 (E_RNA) where: Base-Base interactions energy: -239.440 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.432 local terms energy: -119.913788 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -17.715 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: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -331.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042368 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -95.635 Base-Backbone interact. energy: 2.960 local terms energy: -114.619368 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -313.015651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.015651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.452100 (E_RNA) where: Base-Base interactions energy: -200.957 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.220 local terms energy: -112.275347 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -329.076818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.662548 (E_RNA) where: Base-Base interactions energy: -223.724 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.244 local terms energy: -105.694863 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -487.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.080795 (E_RNA) where: Base-Base interactions energy: -345.563 where: short stacking energy: -116.264 Base-Backbone interact. energy: -2.222 local terms energy: -141.295795 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -466.703232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.717343 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.514 local terms energy: -134.993939 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -31.488 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -413.291838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.291838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.746583 (E_RNA) where: Base-Base interactions energy: -280.530 where: short stacking energy: -128.408 Base-Backbone interact. energy: 1.390 local terms energy: -139.606033 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -34.730 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -410.990202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.711771 (E_RNA) where: Base-Base interactions energy: -283.505 where: short stacking energy: -107.273 Base-Backbone interact. energy: -1.099 local terms energy: -130.108136 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -386.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.875354 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.075 local terms energy: -138.439299 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.428 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -369.452754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.452754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.968768 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.173 local terms energy: -124.023651 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 7.516 (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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -345.272721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.272721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069770 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -100.195 Base-Backbone interact. energy: 0.134 local terms energy: -121.987280 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -310.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.731019 (E_RNA) where: Base-Base interactions energy: -214.550 where: short stacking energy: -93.869 Base-Backbone interact. energy: 5.103 local terms energy: -101.284492 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -17.780 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -328.275952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.012263 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.689 local terms energy: -116.748619 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -315.349657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.349657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174470 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.951 local terms energy: -108.391510 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -20.266 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -502.917074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.466182 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -118.695 Base-Backbone interact. energy: -2.503 local terms energy: -137.873097 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -31.174 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -433.632177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.632177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.803555 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.901 local terms energy: -149.860991 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -461.234018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.764179 (E_RNA) where: Base-Base interactions energy: -323.657 where: short stacking energy: -109.717 Base-Backbone interact. energy: 1.960 local terms energy: -142.067949 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -23.756 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -415.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.952860 (E_RNA) where: Base-Base interactions energy: -293.230 where: short stacking energy: -126.009 Base-Backbone interact. energy: -1.652 local terms energy: -128.071169 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -378.842142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.842142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286718 (E_RNA) where: Base-Base interactions energy: -253.545 where: short stacking energy: -102.065 Base-Backbone interact. energy: -1.184 local terms energy: -128.557178 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 4.445 (S_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: 419 Temperature: 1.150000 Total energy: -358.735686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.735686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.782959 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -102.744 Base-Backbone interact. energy: 0.172 local terms energy: -124.350364 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -351.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.284371 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -107.974 Base-Backbone interact. energy: -1.524 local terms energy: -116.259329 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -24.300 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -331.330624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.165473 (E_RNA) where: Base-Base interactions energy: -223.491 where: short stacking energy: -96.250 Base-Backbone interact. energy: 1.858 local terms energy: -114.531640 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -293.718561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.718561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522104 (E_RNA) where: Base-Base interactions energy: -200.863 where: short stacking energy: -73.384 Base-Backbone interact. energy: 0.357 local terms energy: -96.016025 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -9.638 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -282.416304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.416304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.130049 (E_RNA) where: Base-Base interactions energy: -187.627 where: short stacking energy: -74.000 Base-Backbone interact. energy: 0.225 local terms energy: -95.728907 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.468 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -508.884730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.411519 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -124.941 Base-Backbone interact. energy: -2.370 local terms energy: -138.081305 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -419.924433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.924433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.146836 (E_RNA) where: Base-Base interactions energy: -285.862 where: short stacking energy: -124.303 Base-Backbone interact. energy: -1.218 local terms energy: -140.066986 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 7.222 (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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -454.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.762938 (E_RNA) where: Base-Base interactions energy: -333.306 where: short stacking energy: -121.083 Base-Backbone interact. energy: 2.099 local terms energy: -125.555762 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 2.219 (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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -406.777649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.777649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.203162 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -114.253 Base-Backbone interact. energy: -1.717 local terms energy: -139.244352 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 4.426 (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: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -373.987075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.037494 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.138 local terms energy: -136.831281 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -29.336 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -362.931952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.931952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.182888 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.716 local terms energy: -122.031665 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -30.324 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -331.249017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.768294 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -94.192 Base-Backbone interact. energy: -1.096 local terms energy: -110.666087 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -318.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.389800 (E_RNA) where: Base-Base interactions energy: -218.508 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.503 local terms energy: -102.378152 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -291.599405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830095 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.604 local terms energy: -104.210984 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -299.011175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.011175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.577296 (E_RNA) where: Base-Base interactions energy: -185.779 where: short stacking energy: -80.629 Base-Backbone interact. energy: -1.001 local terms energy: -119.797670 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -495.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646786 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -127.020 Base-Backbone interact. energy: -2.061 local terms energy: -126.232720 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.484 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -462.152018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293631 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -125.001 Base-Backbone interact. energy: -1.398 local terms energy: -135.966418 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 2.142 (S_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: 421 Temperature: 1.000000 Total energy: -406.845431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.164848 (E_RNA) where: Base-Base interactions energy: -284.273 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.887 local terms energy: -128.004747 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -26.869 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -391.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344265 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.374 local terms energy: -134.955983 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 4.474 (S_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: 421 Temperature: 1.100000 Total energy: -346.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.570420 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -104.174 Base-Backbone interact. energy: -1.235 local terms energy: -118.845897 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 3.901 (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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -356.813318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313189 (E_RNA) where: Base-Base interactions energy: -236.371 where: short stacking energy: -100.721 Base-Backbone interact. energy: 1.845 local terms energy: -122.787164 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -326.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.101130 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -93.256 Base-Backbone interact. energy: -1.367 local terms energy: -111.804827 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -315.404072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346154 (E_RNA) where: Base-Base interactions energy: -206.066 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.689 local terms energy: -113.591588 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -291.640116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.640116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.875393 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -75.809 Base-Backbone interact. energy: -1.974 local terms energy: -114.176633 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.897 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -284.381407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.381407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.004723 (E_RNA) where: Base-Base interactions energy: -198.516 where: short stacking energy: -81.816 Base-Backbone interact. energy: -1.338 local terms energy: -88.149994 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -14.709 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -484.058969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.058969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.511200 (E_RNA) where: Base-Base interactions energy: -342.941 where: short stacking energy: -131.397 Base-Backbone interact. energy: -1.895 local terms energy: -140.674533 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -469.005693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.207572 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -119.304 Base-Backbone interact. energy: -1.217 local terms energy: -137.908448 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -28.122 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -419.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.121250 (E_RNA) where: Base-Base interactions energy: -286.594 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.578 local terms energy: -136.949604 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -26.231 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -404.406142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.406142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.872445 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -109.493 Base-Backbone interact. energy: -1.711 local terms energy: -138.097286 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -361.601943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.601943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.934728 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -99.011 Base-Backbone interact. energy: -1.234 local terms energy: -132.582515 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -360.194854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.194854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747944 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -98.174 Base-Backbone interact. energy: -1.172 local terms energy: -116.342044 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -340.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.306921 (E_RNA) where: Base-Base interactions energy: -223.747 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.636 local terms energy: -122.923701 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -19.994 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -303.032446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.215050 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -73.447 Base-Backbone interact. energy: 0.324 local terms energy: -108.543427 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -13.737 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -315.235095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.235095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.409311 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -75.268 Base-Backbone interact. energy: 0.192 local terms energy: -117.903832 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -303.696975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.774597 (E_RNA) where: Base-Base interactions energy: -208.760 where: short stacking energy: -78.412 Base-Backbone interact. energy: 0.299 local terms energy: -98.313199 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -486.017461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.017461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693040 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -125.453 Base-Backbone interact. energy: -2.525 local terms energy: -134.518604 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -461.852644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.852644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.554171 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -120.451 Base-Backbone interact. energy: 4.142 local terms energy: -135.798139 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -29.666 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -408.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.757319 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.388 local terms energy: -143.416061 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -386.578477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020764 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.630 local terms energy: -127.308523 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -372.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.199298 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.516 local terms energy: -123.028277 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -354.992345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.992345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735490 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.641 local terms energy: -120.001670 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -22.500 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -342.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353262 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -98.895 Base-Backbone interact. energy: 0.221 local terms energy: -118.250493 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 4.514 (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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -323.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600834 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -87.497 Base-Backbone interact. energy: 5.346 local terms energy: -117.612008 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -18.884 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -318.449875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.449875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.980968 (E_RNA) where: Base-Base interactions energy: -218.994 where: short stacking energy: -91.768 Base-Backbone interact. energy: -1.596 local terms energy: -105.391099 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 7.531 (S_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: 423 Temperature: 1.350000 Total energy: -300.832690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.832690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.965757 (E_RNA) where: Base-Base interactions energy: -211.613 where: short stacking energy: -87.023 Base-Backbone interact. energy: 3.064 local terms energy: -93.416167 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -18.717 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -491.006115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.006115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461047 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -129.842 Base-Backbone interact. energy: -1.557 local terms energy: -145.663965 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -460.309850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.428796 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -123.068 Base-Backbone interact. energy: 1.592 local terms energy: -129.603525 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 2.119 (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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -391.244890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963445 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.649 local terms energy: -137.208164 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -393.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.202758 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.883 local terms energy: -134.261715 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -361.017153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.017153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.064537 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -104.824 Base-Backbone interact. energy: 5.148 local terms energy: -124.524737 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -349.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.424189 (E_RNA) where: Base-Base interactions energy: -236.147 where: short stacking energy: -97.345 Base-Backbone interact. energy: -1.648 local terms energy: -121.629840 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -351.354062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.354062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582619 (E_RNA) where: Base-Base interactions energy: -234.309 where: short stacking energy: -97.135 Base-Backbone interact. energy: -1.307 local terms energy: -120.966046 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -324.419641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726549 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -83.508 Base-Backbone interact. energy: -1.627 local terms energy: -112.305445 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -18.101 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -297.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879208 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -79.082 Base-Backbone interact. energy: -1.135 local terms energy: -118.344256 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -302.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.750499 (E_RNA) where: Base-Base interactions energy: -210.192 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.436 local terms energy: -93.122257 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -486.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358030 (E_RNA) where: Base-Base interactions energy: -350.560 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.906 local terms energy: -136.892088 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -27.661 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -475.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.375407 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -134.537 Base-Backbone interact. energy: 0.484 local terms energy: -138.990689 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -400.648585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.648585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.259019 (E_RNA) where: Base-Base interactions energy: -270.488 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.095 local terms energy: -130.676428 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -28.896 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -390.638440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.638440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455530 (E_RNA) where: Base-Base interactions energy: -258.326 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.330 local terms energy: -134.799211 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -369.016749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.016749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.940053 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -104.057 Base-Backbone interact. energy: 0.762 local terms energy: -125.039277 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 3.923 (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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -348.984231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.297035 (E_RNA) where: Base-Base interactions energy: -233.002 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.813 local terms energy: -119.481930 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -338.856813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.856813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.599025 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.633 local terms energy: -108.742658 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -323.385116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.385116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680360 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.736 local terms energy: -96.647435 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -14.424 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -304.653840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.653840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.798939 (E_RNA) where: Base-Base interactions energy: -190.451 where: short stacking energy: -85.395 Base-Backbone interact. energy: 0.311 local terms energy: -119.659460 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -283.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.407405 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.692 local terms energy: -81.301850 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -495.707634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.707634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381306 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -128.387 Base-Backbone interact. energy: -2.219 local terms energy: -138.585002 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -459.643250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660998 (E_RNA) where: Base-Base interactions energy: -318.566 where: short stacking energy: -119.902 Base-Backbone interact. energy: 3.807 local terms energy: -147.901650 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -405.610987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.610987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.343470 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -120.807 Base-Backbone interact. energy: 1.649 local terms energy: -131.581648 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -376.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.887398 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -113.302 Base-Backbone interact. energy: 0.728 local terms energy: -125.471544 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -366.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306652 (E_RNA) where: Base-Base interactions energy: -239.420 where: short stacking energy: -103.735 Base-Backbone interact. energy: -1.680 local terms energy: -131.206701 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -20.831 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -380.879788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.879788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.943806 (E_RNA) where: Base-Base interactions energy: -265.903 where: short stacking energy: -121.088 Base-Backbone interact. energy: 0.238 local terms energy: -120.278870 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -21.793 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -328.857120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.342265 (E_RNA) where: Base-Base interactions energy: -220.847 where: short stacking energy: -83.940 Base-Backbone interact. energy: 1.849 local terms energy: -111.344450 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -321.236212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.608208 (E_RNA) where: Base-Base interactions energy: -211.741 where: short stacking energy: -88.094 Base-Backbone interact. energy: 0.626 local terms energy: -112.493598 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -19.111 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -311.553126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.553126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.657279 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -91.647 Base-Backbone interact. energy: 0.413 local terms energy: -100.180307 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -284.427569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.427569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484074 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -77.771 Base-Backbone interact. energy: 0.527 local terms energy: -109.757840 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -492.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.104436 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.888 local terms energy: -141.186470 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -460.586014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.591016 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.070 local terms energy: -122.893310 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -27.575 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -395.163412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.983698 (E_RNA) where: Base-Base interactions energy: -276.010 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.687 local terms energy: -123.286817 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -27.235 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -398.540458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.840356 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -126.292 Base-Backbone interact. energy: 1.019 local terms energy: -136.032867 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -376.445835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.149620 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -104.168 Base-Backbone interact. energy: 1.327 local terms energy: -145.333526 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -365.523487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359049 (E_RNA) where: Base-Base interactions energy: -247.356 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.181 local terms energy: -122.822157 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 4.836 (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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -332.876074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.876074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.245648 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -101.799 Base-Backbone interact. energy: 0.657 local terms energy: -104.248178 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -344.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.271779 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -103.273 Base-Backbone interact. energy: 1.176 local terms energy: -111.869340 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -18.660 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -321.850942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.850942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.551766 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -86.821 Base-Backbone interact. energy: -1.988 local terms energy: -100.625867 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -282.501973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.501973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.578021 (E_RNA) where: Base-Base interactions energy: -192.842 where: short stacking energy: -77.429 Base-Backbone interact. energy: -1.303 local terms energy: -98.432632 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 10.076 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -479.843880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.204167 (E_RNA) where: Base-Base interactions energy: -343.683 where: short stacking energy: -118.075 Base-Backbone interact. energy: -2.095 local terms energy: -134.425686 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -27.313 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -463.325638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.231981 (E_RNA) where: Base-Base interactions energy: -333.202 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.951 local terms energy: -132.078445 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -27.640 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -400.375671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.375671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.524973 (E_RNA) where: Base-Base interactions energy: -279.819 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.397 local terms energy: -126.308757 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -392.521701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423754 (E_RNA) where: Base-Base interactions energy: -262.375 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.782 local terms energy: -137.266605 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -25.291 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -387.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.270855 (E_RNA) where: Base-Base interactions energy: -261.061 where: short stacking energy: -113.693 Base-Backbone interact. energy: 0.377 local terms energy: -133.586086 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -30.256 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -351.318299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.623911 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -84.635 Base-Backbone interact. energy: 0.231 local terms energy: -132.311187 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -335.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514258 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.293 local terms energy: -107.489561 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -337.488599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088633 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.323 local terms energy: -116.028784 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -19.004 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -319.701598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.701598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.379980 (E_RNA) where: Base-Base interactions energy: -203.395 where: short stacking energy: -88.002 Base-Backbone interact. energy: -2.003 local terms energy: -119.981331 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -291.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.068105 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -83.650 Base-Backbone interact. energy: -1.787 local terms energy: -101.624966 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 5.912 (S_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: 429 Temperature: 0.900000 Total energy: -497.776782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587911 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -127.614 Base-Backbone interact. energy: -1.177 local terms energy: -139.583697 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -27.090 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -456.310976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.310976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698867 (E_RNA) where: Base-Base interactions energy: -306.655 where: short stacking energy: -114.306 Base-Backbone interact. energy: 0.539 local terms energy: -153.582786 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 3.388 (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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -388.668265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630597 (E_RNA) where: Base-Base interactions energy: -249.419 where: short stacking energy: -106.304 Base-Backbone interact. energy: -2.651 local terms energy: -141.559881 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -387.050558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.050558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.174988 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -110.414 Base-Backbone interact. energy: -1.644 local terms energy: -133.208937 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 7.124 (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: 429 Temperature: 1.100000 Total energy: -384.581626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.581626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332070 (E_RNA) where: Base-Base interactions energy: -250.808 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.339 local terms energy: -134.185401 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -26.271 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: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.437543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.437543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024501 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -105.472 Base-Backbone interact. energy: -1.065 local terms energy: -125.506634 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -25.574 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: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -357.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.010531 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -99.265 Base-Backbone interact. energy: -2.820 local terms energy: -117.034713 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -20.241 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -341.381555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.381555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.084576 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.840 local terms energy: -121.317476 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -343.986636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323421 (E_RNA) where: Base-Base interactions energy: -235.557 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.851 local terms energy: -107.915177 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.038 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -304.039166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.039166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.344567 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -84.244 Base-Backbone interact. energy: -1.083 local terms energy: -118.416609 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -22.057 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -468.652255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.652255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737317 (E_RNA) where: Base-Base interactions energy: -335.189 where: short stacking energy: -122.634 Base-Backbone interact. energy: 0.114 local terms energy: -135.662324 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -498.770475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.770475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623814 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -136.918 Base-Backbone interact. energy: -1.866 local terms energy: -123.134366 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -398.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.138060 (E_RNA) where: Base-Base interactions energy: -259.541 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.532 local terms energy: -139.065118 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -32.247 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: 430 Temperature: 1.050000 Total energy: -365.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053221 (E_RNA) where: Base-Base interactions energy: -234.552 where: short stacking energy: -104.910 Base-Backbone interact. energy: -1.238 local terms energy: -136.262776 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -377.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.207504 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -105.021 Base-Backbone interact. energy: -1.104 local terms energy: -118.633070 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -356.034626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.034626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.491797 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.409 local terms energy: -130.488932 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 7.457 (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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -334.450399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.450399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.352794 (E_RNA) where: Base-Base interactions energy: -218.836 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.554 local terms energy: -122.962798 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -19.868 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -308.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.213446 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -79.500 Base-Backbone interact. energy: -2.337 local terms energy: -105.948336 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -13.293 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -348.310764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.310764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.554672 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.369 local terms energy: -114.025543 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -309.816348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.816348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.946534 (E_RNA) where: Base-Base interactions energy: -201.064 where: short stacking energy: -80.459 Base-Backbone interact. energy: 8.328 local terms energy: -119.209963 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.489 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -465.287383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.287383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938014 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -125.753 Base-Backbone interact. energy: 0.189 local terms energy: -149.432072 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -482.248602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382379 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -123.427 Base-Backbone interact. energy: -3.033 local terms energy: -136.102672 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -395.342916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.007697 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.467 local terms energy: -136.623924 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -32.070 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -384.804911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.841744 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -112.810 Base-Backbone interact. energy: -1.026 local terms energy: -136.780914 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -26.686 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -367.990093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.990093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395280 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -109.638 Base-Backbone interact. energy: 0.657 local terms energy: -117.184402 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -362.289804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.289804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.636038 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -93.321 Base-Backbone interact. energy: -1.275 local terms energy: -133.519419 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 10.346 (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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -365.268177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.268177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.402129 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -109.759 Base-Backbone interact. energy: 1.437 local terms energy: -114.591184 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -324.292227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.292227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.634636 (E_RNA) where: Base-Base interactions energy: -221.522 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.198 local terms energy: -102.914256 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -14.529 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -308.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.325986 (E_RNA) where: Base-Base interactions energy: -199.660 where: short stacking energy: -75.836 Base-Backbone interact. energy: 0.225 local terms energy: -109.890979 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -306.355944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.355944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651201 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -66.981 Base-Backbone interact. energy: 5.531 local terms energy: -113.278660 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -8.709 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -476.085454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.085454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016261 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -114.746 Base-Backbone interact. energy: -0.094 local terms energy: -138.869031 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -451.384669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.223141 (E_RNA) where: Base-Base interactions energy: -323.113 where: short stacking energy: -120.453 Base-Backbone interact. energy: 1.913 local terms energy: -133.022824 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -410.882385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.270292 (E_RNA) where: Base-Base interactions energy: -279.439 where: short stacking energy: -118.034 Base-Backbone interact. energy: 0.204 local terms energy: -137.035697 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -31.733 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -381.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376370 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.253 local terms energy: -139.595151 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 6.598 (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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -385.928333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.874405 (E_RNA) where: Base-Base interactions energy: -265.550 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.822 local terms energy: -125.502260 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -361.157716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.157716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.499065 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.911 local terms energy: -127.857575 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -352.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.230062 (E_RNA) where: Base-Base interactions energy: -246.341 where: short stacking energy: -85.759 Base-Backbone interact. energy: 0.414 local terms energy: -107.303389 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -354.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.352245 (E_RNA) where: Base-Base interactions energy: -229.928 where: short stacking energy: -104.538 Base-Backbone interact. energy: 0.478 local terms energy: -127.901654 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -25.507 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -302.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.900854 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.781 local terms energy: -112.729937 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -305.787255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.787255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.231429 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.705 local terms energy: -109.279621 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -497.453296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340758 (E_RNA) where: Base-Base interactions energy: -357.966 where: short stacking energy: -124.886 Base-Backbone interact. energy: -2.356 local terms energy: -141.018969 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.241 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -454.356579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.356579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.829392 (E_RNA) where: Base-Base interactions energy: -324.549 where: short stacking energy: -127.836 Base-Backbone interact. energy: 0.775 local terms energy: -133.055552 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -414.873281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.873281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.004355 (E_RNA) where: Base-Base interactions energy: -273.841 where: short stacking energy: -118.688 Base-Backbone interact. energy: 1.256 local terms energy: -147.419644 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -381.409700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.409700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.827533 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.543 local terms energy: -131.428906 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 4.418 (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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -370.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.033915 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -103.337 Base-Backbone interact. energy: 1.424 local terms energy: -126.006252 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -393.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.251708 (E_RNA) where: Base-Base interactions energy: -268.933 where: short stacking energy: -110.611 Base-Backbone interact. energy: 0.006 local terms energy: -125.324307 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -328.450333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.450333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.230523 (E_RNA) where: Base-Base interactions energy: -207.765 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.372 local terms energy: -128.093445 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 7.780 (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: 433 Temperature: 1.250000 Total energy: -364.526066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277146 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -109.687 Base-Backbone interact. energy: 2.500 local terms energy: -114.708637 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -27.065 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -306.656655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.656655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.227086 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -80.568 Base-Backbone interact. energy: 0.032 local terms energy: -107.459357 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -289.525081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.525081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768219 (E_RNA) where: Base-Base interactions energy: -180.854 where: short stacking energy: -70.135 Base-Backbone interact. energy: 1.373 local terms energy: -110.286458 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -10.690 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -500.341370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.341370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987417 (E_RNA) where: Base-Base interactions energy: -364.001 where: short stacking energy: -134.713 Base-Backbone interact. energy: -1.955 local terms energy: -138.031487 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -445.670699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.670699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.798112 (E_RNA) where: Base-Base interactions energy: -309.623 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.911 local terms energy: -137.263681 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -401.818650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.818650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313556 (E_RNA) where: Base-Base interactions energy: -261.242 where: short stacking energy: -112.576 Base-Backbone interact. energy: 0.340 local terms energy: -147.411474 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -396.476784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.476784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.444854 (E_RNA) where: Base-Base interactions energy: -270.997 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.538 local terms energy: -128.910665 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 3.968 (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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -415.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.180856 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.906 local terms energy: -117.769337 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -361.184409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951831 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -104.664 Base-Backbone interact. energy: -2.398 local terms energy: -139.779241 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -353.874437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.214733 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -94.583 Base-Backbone interact. energy: -2.827 local terms energy: -127.057687 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -309.886173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062133 (E_RNA) where: Base-Base interactions energy: -191.547 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.499 local terms energy: -126.016074 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -308.385136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.385136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.010370 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -77.142 Base-Backbone interact. energy: -1.099 local terms energy: -109.305373 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -300.532839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.532839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878908 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.430 local terms energy: -98.117281 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 1.346 (S_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: 435 Temperature: 0.900000 Total energy: -499.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.024639 (E_RNA) where: Base-Base interactions energy: -355.801 where: short stacking energy: -133.597 Base-Backbone interact. energy: 4.908 local terms energy: -152.132003 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. 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: -453.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.839093 (E_RNA) where: Base-Base interactions energy: -320.677 where: short stacking energy: -132.359 Base-Backbone interact. energy: 1.663 local terms energy: -136.824555 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -401.627887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728808 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -109.309 Base-Backbone interact. energy: -1.452 local terms energy: -137.322575 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -425.916852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.916852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.398456 (E_RNA) where: Base-Base interactions energy: -295.654 where: short stacking energy: -112.661 Base-Backbone interact. energy: 1.063 local terms energy: -131.807546 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -368.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.683981 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -107.119 Base-Backbone interact. energy: -1.666 local terms energy: -127.336181 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 10.241 (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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -365.703003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.703003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551472 (E_RNA) where: Base-Base interactions energy: -244.284 where: short stacking energy: -118.449 Base-Backbone interact. energy: -1.074 local terms energy: -125.193865 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -343.342184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.121956 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.920 local terms energy: -128.958651 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 4.780 (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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -326.526130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.526130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.731520 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.689 local terms energy: -121.155052 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -301.093751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.093751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568523 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -86.250 Base-Backbone interact. energy: 3.787 local terms energy: -103.810763 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -286.681268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.681268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579385 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -77.242 Base-Backbone interact. energy: -1.241 local terms energy: -99.178065 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -14.032 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -498.901198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.901198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.236072 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -130.880 Base-Backbone interact. energy: -1.639 local terms energy: -135.839748 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -454.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515260 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -118.747 Base-Backbone interact. energy: 0.171 local terms energy: -136.621482 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -444.820728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.820728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063992 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -125.240 Base-Backbone interact. energy: 1.357 local terms energy: -121.244323 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -377.449007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.449007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.333683 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -110.929 Base-Backbone interact. energy: -1.327 local terms energy: -132.099621 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 7.885 (S_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: 436 Temperature: 1.100000 Total energy: -365.163482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250683 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.975 local terms energy: -123.718367 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -367.145085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661550 (E_RNA) where: Base-Base interactions energy: -247.449 where: short stacking energy: -111.099 Base-Backbone interact. energy: -1.425 local terms energy: -123.787467 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -331.088603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.088603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877574 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -94.102 Base-Backbone interact. energy: -1.456 local terms energy: -115.582908 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -351.828447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.828447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.462924 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -99.296 Base-Backbone interact. energy: -1.113 local terms energy: -122.126656 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -310.452891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.721310 (E_RNA) where: Base-Base interactions energy: -202.351 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.544 local terms energy: -109.826631 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -13.719 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -294.193155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.193155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.799815 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -75.886 Base-Backbone interact. energy: 1.455 local terms energy: -95.541423 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -498.206253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.206253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.324982 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.476 local terms energy: -140.321465 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -457.947768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.133536 (E_RNA) where: Base-Base interactions energy: -316.856 where: short stacking energy: -130.066 Base-Backbone interact. energy: 5.465 local terms energy: -149.742661 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -459.918870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.918870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797838 (E_RNA) where: Base-Base interactions energy: -319.482 where: short stacking energy: -116.222 Base-Backbone interact. energy: 4.174 local terms energy: -147.490486 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -384.297779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708098 (E_RNA) where: Base-Base interactions energy: -257.312 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.455 local terms energy: -131.941621 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -24.636 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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -359.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985500 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -97.029 Base-Backbone interact. energy: 1.068 local terms energy: -124.281598 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -347.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.955968 (E_RNA) where: Base-Base interactions energy: -225.026 where: short stacking energy: -90.631 Base-Backbone interact. energy: -2.192 local terms energy: -126.738165 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -388.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322446 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -103.960 Base-Backbone interact. energy: -1.642 local terms energy: -132.698349 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -336.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316443 (E_RNA) where: Base-Base interactions energy: -229.303 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.384 local terms energy: -111.628865 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 4.464 (S_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: 437 Temperature: 1.300000 Total energy: -294.162319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.162319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044617 (E_RNA) where: Base-Base interactions energy: -183.997 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.451 local terms energy: -114.596917 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -291.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.024046 (E_RNA) where: Base-Base interactions energy: -188.043 where: short stacking energy: -79.880 Base-Backbone interact. energy: 1.192 local terms energy: -108.173110 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.900 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -494.850014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.655487 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -123.035 Base-Backbone interact. energy: -2.658 local terms energy: -135.452779 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -451.542704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.542704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891702 (E_RNA) where: Base-Base interactions energy: -313.942 where: short stacking energy: -124.096 Base-Backbone interact. energy: -2.112 local terms energy: -138.838331 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -446.177562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.002340 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.574 local terms energy: -134.612268 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 2.825 (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: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -401.676320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.676320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528590 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.586 local terms energy: -145.280617 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -379.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650149 (E_RNA) where: Base-Base interactions energy: -247.333 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.724 local terms energy: -133.593779 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.780 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -337.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.535010 (E_RNA) where: Base-Base interactions energy: -224.009 where: short stacking energy: -101.879 Base-Backbone interact. energy: -1.030 local terms energy: -115.495962 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -19.090 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -326.419669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.419669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.107654 (E_RNA) where: Base-Base interactions energy: -214.619 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.646 local terms energy: -111.842841 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -12.685 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -349.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.112947 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -97.895 Base-Backbone interact. energy: -1.328 local terms energy: -124.126422 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -27.749 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -309.910399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.910399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.117707 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.902 local terms energy: -114.381047 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -14.156 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -304.057389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.339318 (E_RNA) where: Base-Base interactions energy: -203.952 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.366 local terms energy: -100.021792 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -497.567230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461854 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -129.390 Base-Backbone interact. energy: 0.126 local terms energy: -145.126995 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -31.233 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -471.576168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766461 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.286 local terms energy: -141.410578 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -462.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.242991 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -125.263 Base-Backbone interact. energy: -1.124 local terms energy: -137.054163 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -31.590 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -365.565177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.565177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296497 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.608 local terms energy: -129.725944 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 3.731 (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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -382.878011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.792438 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -117.259 Base-Backbone interact. energy: -2.255 local terms energy: -126.836295 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -335.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.414527 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.405 local terms energy: -127.304986 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -25.730 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -337.937119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.937119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.434666 (E_RNA) where: Base-Base interactions energy: -221.230 where: short stacking energy: -91.515 Base-Backbone interact. energy: -1.323 local terms energy: -118.882052 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -331.204767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.204767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.393834 (E_RNA) where: Base-Base interactions energy: -214.560 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.719 local terms energy: -123.114594 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 7.189 (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: 439 Temperature: 1.300000 Total energy: -316.435916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866188 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -87.889 Base-Backbone interact. energy: 1.196 local terms energy: -110.988730 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -11.507 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -275.623229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.623229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814999 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -84.043 Base-Backbone interact. energy: -1.145 local terms energy: -86.007529 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -490.360863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.360863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604671 (E_RNA) where: Base-Base interactions energy: -356.381 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.419 local terms energy: -133.804734 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -464.892958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.654648 (E_RNA) where: Base-Base interactions energy: -327.317 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.440 local terms energy: -139.896946 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -26.632 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: 440 Temperature: 1.000000 Total energy: -449.588833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.602819 (E_RNA) where: Base-Base interactions energy: -319.328 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.608 local terms energy: -131.666521 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -391.138105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.138105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.700168 (E_RNA) where: Base-Base interactions energy: -259.405 where: short stacking energy: -114.806 Base-Backbone interact. energy: -1.970 local terms energy: -136.325691 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -28.441 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -372.361164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297361 (E_RNA) where: Base-Base interactions energy: -253.409 where: short stacking energy: -122.355 Base-Backbone interact. energy: 0.142 local terms energy: -125.030595 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -30.182 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: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -338.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.576440 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.308 local terms energy: -117.899562 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -336.700651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.119070 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -101.344 Base-Backbone interact. energy: -1.205 local terms energy: -114.205902 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -30.002 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -317.042051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.042051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.172345 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -84.870 Base-Backbone interact. energy: -1.068 local terms energy: -119.021368 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 3.130 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -319.069612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.622497 (E_RNA) where: Base-Base interactions energy: -213.496 where: short stacking energy: -91.336 Base-Backbone interact. energy: 4.411 local terms energy: -110.537643 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -16.311 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -302.778293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.029393 (E_RNA) where: Base-Base interactions energy: -204.988 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.083 local terms energy: -97.957928 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -475.322918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.322918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.042360 (E_RNA) where: Base-Base interactions energy: -348.960 where: short stacking energy: -114.415 Base-Backbone interact. energy: -1.414 local terms energy: -125.668778 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -461.142611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821851 (E_RNA) where: Base-Base interactions energy: -326.216 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.736 local terms energy: -136.869395 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -28.103 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: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -434.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.070025 (E_RNA) where: Base-Base interactions energy: -299.513 where: short stacking energy: -115.707 Base-Backbone interact. energy: 3.397 local terms energy: -140.954533 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -28.136 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -395.054641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.054641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.082408 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.230 local terms energy: -118.334285 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -377.332520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.332520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.663173 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -98.595 Base-Backbone interact. energy: -1.090 local terms energy: -135.436002 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -25.322 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -342.883094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.883094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.536549 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -87.523 Base-Backbone interact. energy: -1.657 local terms energy: -116.186378 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -19.140 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -360.118520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.118520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.824529 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.924 local terms energy: -126.015212 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -26.202 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -319.118614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.616870 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -77.257 Base-Backbone interact. energy: 0.394 local terms energy: -121.337994 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -306.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.209341 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -90.247 Base-Backbone interact. energy: -1.063 local terms energy: -113.352853 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -15.059 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -314.044610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.044610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.371870 (E_RNA) where: Base-Base interactions energy: -206.128 where: short stacking energy: -94.072 Base-Backbone interact. energy: 1.237 local terms energy: -110.481452 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -484.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553732 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.579 local terms energy: -138.866773 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -463.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253860 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -108.601 Base-Backbone interact. energy: -1.196 local terms energy: -135.205410 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -23.699 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: 442 Temperature: 1.000000 Total energy: -439.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.868448 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -119.763 Base-Backbone interact. energy: 1.633 local terms energy: -126.653153 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 2.470 (S_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: 442 Temperature: 1.050000 Total energy: -394.337851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.366497 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -121.221 Base-Backbone interact. energy: -2.438 local terms energy: -131.861501 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -360.530452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.644615 (E_RNA) where: Base-Base interactions energy: -242.347 where: short stacking energy: -95.598 Base-Backbone interact. energy: 0.203 local terms energy: -118.500702 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -347.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.886228 (E_RNA) where: Base-Base interactions energy: -219.411 where: short stacking energy: -100.168 Base-Backbone interact. energy: -1.088 local terms energy: -129.386667 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -20.265 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -350.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918921 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -83.631 Base-Backbone interact. energy: -1.810 local terms energy: -120.567070 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -16.098 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -306.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264561 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -81.791 Base-Backbone interact. energy: -0.579 local terms energy: -109.528035 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -308.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.372526 (E_RNA) where: Base-Base interactions energy: -217.912 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.949 local terms energy: -95.510799 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -14.263 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -291.743653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.448527 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -70.945 Base-Backbone interact. energy: 1.629 local terms energy: -112.017126 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -465.466795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.466795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108405 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.128 local terms energy: -133.811882 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -25.449 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -476.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.325641 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -115.906 Base-Backbone interact. energy: -2.341 local terms energy: -130.956167 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -28.269 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -429.365017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.365017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059178 (E_RNA) where: Base-Base interactions energy: -294.050 where: short stacking energy: -112.619 Base-Backbone interact. energy: 0.639 local terms energy: -138.647657 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -28.412 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -390.525935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.525935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125254 (E_RNA) where: Base-Base interactions energy: -263.770 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.302 local terms energy: -127.053583 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -22.429 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -391.193841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425698 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -116.357 Base-Backbone interact. energy: 0.551 local terms energy: -132.958990 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -28.928 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -377.911157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.192059 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -100.977 Base-Backbone interact. energy: -1.169 local terms energy: -123.434337 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -19.046 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -349.737102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.737102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.042473 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -93.759 Base-Backbone interact. energy: -1.425 local terms energy: -122.463823 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -25.576 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -320.050790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.050790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.766249 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -88.058 Base-Backbone interact. energy: -1.688 local terms energy: -110.092188 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -316.349246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.652073 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -84.704 Base-Backbone interact. energy: -1.596 local terms energy: -111.781745 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -19.761 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -308.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807883 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -96.572 Base-Backbone interact. energy: 0.044 local terms energy: -101.041530 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.676 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -485.687252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.687252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659607 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -125.500 Base-Backbone interact. energy: -1.629 local terms energy: -134.694147 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 1.972 (S_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: 444 Temperature: 0.950000 Total energy: -458.648025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997084 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -125.550 Base-Backbone interact. energy: 0.606 local terms energy: -134.713876 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -445.327962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.327962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.645385 (E_RNA) where: Base-Base interactions energy: -307.443 where: short stacking energy: -125.339 Base-Backbone interact. energy: 2.141 local terms energy: -143.343822 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -33.449 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -380.923772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481106 (E_RNA) where: Base-Base interactions energy: -250.371 where: short stacking energy: -108.286 Base-Backbone interact. energy: -1.008 local terms energy: -130.102641 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -398.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.454581 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -115.017 Base-Backbone interact. energy: 4.037 local terms energy: -137.604737 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -352.477062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.477062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.851678 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -112.565 Base-Backbone interact. energy: 0.544 local terms energy: -124.859559 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 7.375 (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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -327.497342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.497342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.497820 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.728 local terms energy: -103.815385 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -329.682825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.682825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.421374 (E_RNA) where: Base-Base interactions energy: -226.793 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.634 local terms energy: -107.995165 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -311.463077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.282612 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -94.527 Base-Backbone interact. energy: 0.761 local terms energy: -106.124733 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -293.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894557 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.619 local terms energy: -104.761027 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -22.917 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -478.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563066 (E_RNA) where: Base-Base interactions energy: -352.246 where: short stacking energy: -131.792 Base-Backbone interact. energy: -1.191 local terms energy: -126.126152 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -457.044854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.044854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.362404 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.529 local terms energy: -138.402573 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 3.318 (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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -441.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258703 (E_RNA) where: Base-Base interactions energy: -321.931 where: short stacking energy: -123.068 Base-Backbone interact. energy: -1.485 local terms energy: -121.842241 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -383.592527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.592527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.251895 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.422 local terms energy: -131.653621 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -28.191 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -372.415573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.692002 (E_RNA) where: Base-Base interactions energy: -255.435 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.550 local terms energy: -124.707046 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -359.643273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.643273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.452981 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -99.907 Base-Backbone interact. energy: -1.208 local terms energy: -120.332102 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -337.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.074308 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -91.100 Base-Backbone interact. energy: 2.639 local terms energy: -108.241546 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -338.767218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.767218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574478 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -94.469 Base-Backbone interact. energy: -1.125 local terms energy: -123.845634 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -301.878363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.878363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991655 (E_RNA) where: Base-Base interactions energy: -206.327 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.699 local terms energy: -105.965883 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -293.197286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.197286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047148 (E_RNA) where: Base-Base interactions energy: -191.178 where: short stacking energy: -69.056 Base-Backbone interact. energy: 0.410 local terms energy: -103.279590 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -474.304811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245820 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -117.454 Base-Backbone interact. energy: -1.952 local terms energy: -145.126993 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -25.832 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -470.843666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248764 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -122.829 Base-Backbone interact. energy: -1.523 local terms energy: -128.970660 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -26.670 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -438.009325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.009325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.571540 (E_RNA) where: Base-Base interactions energy: -320.418 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.654 local terms energy: -119.498993 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -390.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.349327 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -114.224 Base-Backbone interact. energy: -1.182 local terms energy: -128.687097 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -385.390980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315426 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.404 local terms energy: -134.545852 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -373.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.824967 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -107.103 Base-Backbone interact. energy: -1.091 local terms energy: -130.893014 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -323.855224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.855224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049814 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -88.009 Base-Backbone interact. energy: 0.619 local terms energy: -114.080123 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -323.907934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.482650 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.860 local terms energy: -117.808470 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -306.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.619309 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -95.645 Base-Backbone interact. energy: 1.656 local terms energy: -97.454915 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -317.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.727537 (E_RNA) where: Base-Base interactions energy: -219.719 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.388 local terms energy: -99.621452 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 2.640 (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: 447 Temperature: 0.900000 Total energy: -481.992369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.992369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414091 (E_RNA) where: Base-Base interactions energy: -334.047 where: short stacking energy: -114.942 Base-Backbone interact. energy: -1.951 local terms energy: -146.415212 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -451.956249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.272256 (E_RNA) where: Base-Base interactions energy: -320.105 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.576 local terms energy: -133.590567 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -27.837 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -446.626375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.481075 (E_RNA) where: Base-Base interactions energy: -314.579 where: short stacking energy: -129.101 Base-Backbone interact. energy: 0.198 local terms energy: -135.099207 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 2.855 (S_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: -406.123750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.347576 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.770 local terms energy: -135.765933 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -377.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342215 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.826 local terms energy: -138.410536 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -336.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.934404 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -93.802 Base-Backbone interact. energy: 0.506 local terms energy: -105.228170 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -340.292790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.292790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486975 (E_RNA) where: Base-Base interactions energy: -231.133 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.393 local terms energy: -115.960716 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -24.150 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -359.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.512273 (E_RNA) where: Base-Base interactions energy: -235.949 where: short stacking energy: -98.872 Base-Backbone interact. energy: -1.032 local terms energy: -127.531012 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -23.869 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -299.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.630242 (E_RNA) where: Base-Base interactions energy: -192.840 where: short stacking energy: -81.613 Base-Backbone interact. energy: -1.725 local terms energy: -106.066173 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -333.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859282 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -90.088 Base-Backbone interact. energy: -1.006 local terms energy: -106.733620 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -485.565042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.565042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521592 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -122.265 Base-Backbone interact. energy: -1.427 local terms energy: -144.039981 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -28.416 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -466.596255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741401 (E_RNA) where: Base-Base interactions energy: -327.274 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.283 local terms energy: -141.185102 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -435.357821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.357821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.874575 (E_RNA) where: Base-Base interactions energy: -312.232 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.319 local terms energy: -126.323268 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 3.517 (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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -374.209259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783366 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -102.897 Base-Backbone interact. energy: 0.301 local terms energy: -112.200972 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -362.343965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610685 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.915 local terms energy: -117.160427 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -29.043 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -348.485548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.167384 (E_RNA) where: Base-Base interactions energy: -227.250 where: short stacking energy: -95.243 Base-Backbone interact. energy: 1.779 local terms energy: -123.696587 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -327.121550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.448252 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -92.556 Base-Backbone interact. energy: -1.229 local terms energy: -111.236633 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 9.327 (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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -333.525684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.525684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.277945 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -86.626 Base-Backbone interact. energy: -0.625 local terms energy: -112.664383 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -21.744 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -323.865549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.865549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530028 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.370 local terms energy: -111.815260 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -290.259477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.259477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.363951 (E_RNA) where: Base-Base interactions energy: -181.658 where: short stacking energy: -66.977 Base-Backbone interact. energy: -2.636 local terms energy: -108.069855 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -475.954398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706095 (E_RNA) where: Base-Base interactions energy: -341.295 where: short stacking energy: -125.811 Base-Backbone interact. energy: -1.954 local terms energy: -133.456543 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.454 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -479.228860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.156132 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.094 local terms energy: -143.637828 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 2.927 (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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -437.868478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341745 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -123.676 Base-Backbone interact. energy: -1.142 local terms energy: -131.264136 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -383.311721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.311721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.616142 (E_RNA) where: Base-Base interactions energy: -252.323 where: short stacking energy: -113.816 Base-Backbone interact. energy: -1.273 local terms energy: -131.020045 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 1.304 (S_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: -373.131000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.131000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323922 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -101.933 Base-Backbone interact. energy: 1.221 local terms energy: -117.420278 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -21.290 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -362.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.989729 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -97.114 Base-Backbone interact. energy: -0.563 local terms energy: -121.903256 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -317.465147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685099 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -68.641 Base-Backbone interact. energy: -2.416 local terms energy: -105.490959 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -10.844 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -317.492114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.492114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.795912 (E_RNA) where: Base-Base interactions energy: -213.977 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.780 local terms energy: -107.599445 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 3.304 (S_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: 449 Temperature: 1.300000 Total energy: -308.699458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.699458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.136392 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -76.566 Base-Backbone interact. energy: -1.408 local terms energy: -109.458638 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -290.859238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.859238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.875377 (E_RNA) where: Base-Base interactions energy: -192.746 where: short stacking energy: -75.137 Base-Backbone interact. energy: 4.990 local terms energy: -107.119923 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -475.156340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.909774 (E_RNA) where: Base-Base interactions energy: -329.048 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.138 local terms energy: -148.723378 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -29.367 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: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -452.753986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.954028 (E_RNA) where: Base-Base interactions energy: -321.186 where: short stacking energy: -119.998 Base-Backbone interact. energy: -1.234 local terms energy: -131.534110 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -448.277586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.277586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.705983 (E_RNA) where: Base-Base interactions energy: -314.084 where: short stacking energy: -114.060 Base-Backbone interact. energy: -0.721 local terms energy: -136.900873 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -367.718744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892825 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -96.936 Base-Backbone interact. energy: 0.927 local terms energy: -128.259901 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -347.612479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.612479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613789 (E_RNA) where: Base-Base interactions energy: -228.404 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.726 local terms energy: -119.483505 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -16.252 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -342.414373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.419821 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -92.280 Base-Backbone interact. energy: -1.269 local terms energy: -120.869856 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -352.738790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.738790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.970567 (E_RNA) where: Base-Base interactions energy: -219.470 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.305 local terms energy: -134.195367 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -312.960686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.960686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.824043 (E_RNA) where: Base-Base interactions energy: -191.906 where: short stacking energy: -74.735 Base-Backbone interact. energy: 0.510 local terms energy: -122.427904 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -300.052406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.052406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.010452 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -81.763 Base-Backbone interact. energy: 0.961 local terms energy: -103.789450 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 4.958 (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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -296.850539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.850539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.506464 (E_RNA) where: Base-Base interactions energy: -195.374 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.637 local terms energy: -106.495446 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -482.990240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.990240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.819610 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -132.701 Base-Backbone interact. energy: 0.193 local terms energy: -143.299728 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -475.450924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.450924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823495 (E_RNA) where: Base-Base interactions energy: -340.010 where: short stacking energy: -120.544 Base-Backbone interact. energy: -2.508 local terms energy: -134.305100 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -24.951 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -451.064905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.064905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826712 (E_RNA) where: Base-Base interactions energy: -318.598 where: short stacking energy: -112.963 Base-Backbone interact. energy: -1.181 local terms energy: -136.048078 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -372.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743303 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -107.989 Base-Backbone interact. energy: 0.982 local terms energy: -127.788915 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -23.063 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: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -340.789429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.151452 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.601 local terms energy: -114.836291 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -343.373774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.373774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330106 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -97.390 Base-Backbone interact. energy: 0.454 local terms energy: -111.592372 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -327.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.203619 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -92.719 Base-Backbone interact. energy: -1.486 local terms energy: -115.687847 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -313.345456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.345456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306511 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -84.827 Base-Backbone interact. energy: -1.606 local terms energy: -117.859825 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -298.952626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.611704 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -84.940 Base-Backbone interact. energy: -1.104 local terms energy: -103.251228 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -299.015450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.015450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.862061 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -78.371 Base-Backbone interact. energy: -1.414 local terms energy: -107.425528 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 3.847 (S_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: 452 Temperature: 0.900000 Total energy: -502.515564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.515564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394343 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -133.077 Base-Backbone interact. energy: -1.948 local terms energy: -129.989337 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -466.713231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466142 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -120.303 Base-Backbone interact. energy: 1.777 local terms energy: -148.519892 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.565 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -455.911978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.911978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.516314 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -121.650 Base-Backbone interact. energy: 3.648 local terms energy: -135.875185 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -26.308 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -400.167586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.859874 (E_RNA) where: Base-Base interactions energy: -271.313 where: short stacking energy: -109.879 Base-Backbone interact. energy: 0.590 local terms energy: -132.136392 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -357.050248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.405725 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -94.017 Base-Backbone interact. energy: -1.271 local terms energy: -113.263187 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -361.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784713 (E_RNA) where: Base-Base interactions energy: -240.887 where: short stacking energy: -99.625 Base-Backbone interact. energy: -1.873 local terms energy: -120.025089 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.003 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -337.270276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.270276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.921559 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -93.509 Base-Backbone interact. energy: -1.051 local terms energy: -127.798801 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -24.174 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -348.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.623042 (E_RNA) where: Base-Base interactions energy: -228.053 where: short stacking energy: -99.903 Base-Backbone interact. energy: -1.717 local terms energy: -119.852758 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -307.552151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.552151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.079988 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.832 local terms energy: -114.419738 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -22.608 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -277.912443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.912443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.279730 (E_RNA) where: Base-Base interactions energy: -184.772 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.973 local terms energy: -97.534822 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 5.367 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -508.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672073 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -126.161 Base-Backbone interact. energy: -2.190 local terms energy: -138.318603 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -30.265 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -464.365196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191722 (E_RNA) where: Base-Base interactions energy: -323.249 where: short stacking energy: -119.332 Base-Backbone interact. energy: 0.009 local terms energy: -143.952091 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -30.163 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -447.345671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620876 (E_RNA) where: Base-Base interactions energy: -321.207 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.378 local terms energy: -128.035581 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -26.401 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -389.633940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.633940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.274230 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.915 local terms energy: -122.116930 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -32.726 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -359.375586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222517 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.545 local terms energy: -112.751883 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -359.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036002 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -110.373 Base-Backbone interact. energy: 6.292 local terms energy: -120.280418 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -25.118 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -328.538876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.538876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.050104 (E_RNA) where: Base-Base interactions energy: -221.054 where: short stacking energy: -81.639 Base-Backbone interact. energy: -1.642 local terms energy: -108.354008 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -321.676954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.676954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703795 (E_RNA) where: Base-Base interactions energy: -207.110 where: short stacking energy: -92.252 Base-Backbone interact. energy: -0.258 local terms energy: -120.335797 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -23.562 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -295.627706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.627706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.436476 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -63.356 Base-Backbone interact. energy: -1.259 local terms energy: -109.994629 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -14.721 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -263.395209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.395209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.455701 (E_RNA) where: Base-Base interactions energy: -176.470 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.766 local terms energy: -88.219840 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 2.060 (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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -505.912981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.767101 (E_RNA) where: Base-Base interactions energy: -360.672 where: short stacking energy: -129.868 Base-Backbone interact. energy: 0.559 local terms energy: -146.654671 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -455.669998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.669998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275522 (E_RNA) where: Base-Base interactions energy: -334.262 where: short stacking energy: -124.889 Base-Backbone interact. energy: 1.401 local terms energy: -125.414562 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -472.636972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495710 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -113.275 Base-Backbone interact. energy: 0.401 local terms energy: -146.603910 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -33.681 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -378.154121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.154121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561096 (E_RNA) where: Base-Base interactions energy: -247.403 where: short stacking energy: -89.519 Base-Backbone interact. energy: 0.025 local terms energy: -133.183249 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -372.684696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579534 (E_RNA) where: Base-Base interactions energy: -245.001 where: short stacking energy: -108.623 Base-Backbone interact. energy: 0.948 local terms energy: -136.526527 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -343.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656078 (E_RNA) where: Base-Base interactions energy: -233.874 where: short stacking energy: -93.877 Base-Backbone interact. energy: -1.077 local terms energy: -108.704300 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -22.634 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -353.681042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.681042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423199 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -99.248 Base-Backbone interact. energy: -1.017 local terms energy: -122.860904 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -333.752317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.632342 (E_RNA) where: Base-Base interactions energy: -250.443 where: short stacking energy: -99.620 Base-Backbone interact. energy: 0.760 local terms energy: -84.949511 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -0.955 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -314.309802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377935 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.327 local terms energy: -100.813840 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -276.268789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.268789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146403 (E_RNA) where: Base-Base interactions energy: -189.367 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.532 local terms energy: -88.247084 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -504.935016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297099 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.381 local terms energy: -136.661018 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -476.650557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.650557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.092406 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -127.015 Base-Backbone interact. energy: 0.554 local terms energy: -136.478893 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.637 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -460.166821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.711122 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.831 local terms energy: -136.085432 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -26.824 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -393.452070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.568998 (E_RNA) where: Base-Base interactions energy: -259.703 where: short stacking energy: -97.007 Base-Backbone interact. energy: 1.431 local terms energy: -136.297483 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -26.748 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789527 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.519 local terms energy: -130.968875 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -18.683 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -366.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704971 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.118 local terms energy: -121.502000 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -328.949124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.392891 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -88.382 Base-Backbone interact. energy: -1.310 local terms energy: -104.201467 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -315.038941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.038941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380494 (E_RNA) where: Base-Base interactions energy: -196.538 where: short stacking energy: -87.979 Base-Backbone interact. energy: -1.480 local terms energy: -126.362363 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -306.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.766242 (E_RNA) where: Base-Base interactions energy: -196.389 where: short stacking energy: -86.058 Base-Backbone interact. energy: 0.023 local terms energy: -117.400296 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 6.892 (S_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: 455 Temperature: 1.350000 Total energy: -303.503687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.503687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.445045 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -85.034 Base-Backbone interact. energy: -1.826 local terms energy: -99.158830 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -14.264 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -486.178129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.178129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063814 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -129.328 Base-Backbone interact. energy: -2.090 local terms energy: -130.729623 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -464.799009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002155 (E_RNA) where: Base-Base interactions energy: -325.641 where: short stacking energy: -117.413 Base-Backbone interact. energy: 0.017 local terms energy: -141.378852 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -27.944 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -441.687182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.687182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.788433 (E_RNA) where: Base-Base interactions energy: -319.755 where: short stacking energy: -122.125 Base-Backbone interact. energy: 2.013 local terms energy: -126.046457 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -32.746 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -375.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869128 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.454 local terms energy: -118.485941 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -404.798417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073906 (E_RNA) where: Base-Base interactions energy: -271.033 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.307 local terms energy: -138.734416 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -357.834352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.834352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.137638 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -108.929 Base-Backbone interact. energy: 1.033 local terms energy: -128.744326 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -28.755 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -334.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.963082 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -98.581 Base-Backbone interact. energy: -1.381 local terms energy: -102.805562 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -318.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.620799 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -87.675 Base-Backbone interact. energy: 0.418 local terms energy: -115.797290 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -333.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566864 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -86.932 Base-Backbone interact. energy: -1.196 local terms energy: -113.717175 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 1.550 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -300.861824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.861824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.890453 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -83.091 Base-Backbone interact. energy: -1.259 local terms energy: -95.334469 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -486.972843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.972843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694488 (E_RNA) where: Base-Base interactions energy: -348.291 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.846 local terms energy: -139.557602 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 1.722 (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: 457 Temperature: 0.950000 Total energy: -469.904793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.904793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.751599 (E_RNA) where: Base-Base interactions energy: -336.617 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.878 local terms energy: -134.256062 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -435.470377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638968 (E_RNA) where: Base-Base interactions energy: -298.743 where: short stacking energy: -109.088 Base-Backbone interact. energy: -1.356 local terms energy: -137.540036 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -28.077 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -395.899476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.899476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592804 (E_RNA) where: Base-Base interactions energy: -277.517 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.513 local terms energy: -123.563160 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -358.481760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.481760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.129878 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -97.843 Base-Backbone interact. energy: -1.677 local terms energy: -122.181580 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -364.640207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377233 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.674 local terms energy: -115.550303 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -325.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122092 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -88.703 Base-Backbone interact. energy: -1.593 local terms energy: -121.082396 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -343.638479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.494013 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.245 local terms energy: -125.538456 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -329.306611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.306611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.670261 (E_RNA) where: Base-Base interactions energy: -209.464 where: short stacking energy: -83.359 Base-Backbone interact. energy: 0.162 local terms energy: -126.367762 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -303.593372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.593372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790615 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -79.414 Base-Backbone interact. energy: 0.623 local terms energy: -104.443624 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -20.117 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -474.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005817 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.466 local terms energy: -142.589801 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -31.822 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -480.967171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927948 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -130.594 Base-Backbone interact. energy: -2.665 local terms energy: -133.092174 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -445.373871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.373871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.416077 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -136.406 Base-Backbone interact. energy: -1.881 local terms energy: -137.112000 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -448.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180532 (E_RNA) where: Base-Base interactions energy: -315.449 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.823 local terms energy: -134.909047 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.487 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -380.270988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.270988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.344110 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.361 local terms energy: -133.463831 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 7.073 (S_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: 458 Temperature: 1.150000 Total energy: -362.532949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.532949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.712071 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.701 local terms energy: -119.262544 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -19.773 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: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -329.830768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983366 (E_RNA) where: Base-Base interactions energy: -224.230 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.484 local terms energy: -107.269334 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -20.366 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -307.508401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222750 (E_RNA) where: Base-Base interactions energy: -201.741 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.324 local terms energy: -112.158502 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 6.714 (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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -317.861924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561141 (E_RNA) where: Base-Base interactions energy: -210.834 where: short stacking energy: -94.016 Base-Backbone interact. energy: 1.850 local terms energy: -116.577917 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 7.699 (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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -280.945725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.528514 (E_RNA) where: Base-Base interactions energy: -178.802 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.651 local terms energy: -102.075874 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -17.909 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -470.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866537 (E_RNA) where: Base-Base interactions energy: -335.620 where: short stacking energy: -127.575 Base-Backbone interact. energy: 0.403 local terms energy: -137.649725 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -470.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.170319 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -126.819 Base-Backbone interact. energy: 0.119 local terms energy: -130.283763 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -433.784264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.784264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.290994 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -119.783 Base-Backbone interact. energy: -2.178 local terms energy: -132.442048 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 6.507 (S_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: 459 Temperature: 1.050000 Total energy: -440.554971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.554971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768196 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -117.887 Base-Backbone interact. energy: 0.963 local terms energy: -136.761337 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -364.888789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.888789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935922 (E_RNA) where: Base-Base interactions energy: -241.074 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.135 local terms energy: -129.726657 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -340.078278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.078278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.551866 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.853 local terms energy: -114.406017 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -353.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656919 (E_RNA) where: Base-Base interactions energy: -239.362 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.102 local terms energy: -116.192916 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -334.543377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.543377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.039273 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -97.030 Base-Backbone interact. energy: -1.426 local terms energy: -119.068529 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -24.500 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -308.045989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.045989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.567513 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.682 local terms energy: -117.640525 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -285.713934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.713934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264562 (E_RNA) where: Base-Base interactions energy: -197.592 where: short stacking energy: -90.388 Base-Backbone interact. energy: 0.076 local terms energy: -92.748259 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -481.089042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726762 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -131.598 Base-Backbone interact. energy: -2.970 local terms energy: -127.190410 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -464.496393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.496393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044492 (E_RNA) where: Base-Base interactions energy: -324.460 where: short stacking energy: -128.366 Base-Backbone interact. energy: 0.016 local terms energy: -142.600593 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -29.037 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: 460 Temperature: 1.000000 Total energy: -461.438643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.809175 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -122.418 Base-Backbone interact. energy: 0.432 local terms energy: -137.397843 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -406.253650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.253650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781641 (E_RNA) where: Base-Base interactions energy: -286.878 where: short stacking energy: -125.632 Base-Backbone interact. energy: -1.811 local terms energy: -122.093067 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -30.809 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -359.975430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.975430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.043517 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -104.522 Base-Backbone interact. energy: -1.246 local terms energy: -126.776469 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -358.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770773 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.758 local terms energy: -124.202600 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.279 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -351.190584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.190584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.458455 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -113.978 Base-Backbone interact. energy: -1.880 local terms energy: -128.398942 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -329.234091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.234091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.414057 (E_RNA) where: Base-Base interactions energy: -228.263 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.194 local terms energy: -100.957374 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -19.981 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -308.463226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.463226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.690309 (E_RNA) where: Base-Base interactions energy: -204.133 where: short stacking energy: -80.509 Base-Backbone interact. energy: -1.575 local terms energy: -108.981914 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -276.651901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.207583 (E_RNA) where: Base-Base interactions energy: -185.591 where: short stacking energy: -77.184 Base-Backbone interact. energy: 1.709 local terms energy: -99.325375 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 6.556 (S_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: 461 Temperature: 0.900000 Total energy: -474.800012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.455251 (E_RNA) where: Base-Base interactions energy: -339.461 where: short stacking energy: -128.293 Base-Backbone interact. energy: -2.468 local terms energy: -134.526570 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -28.236 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -461.807793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134049 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -119.391 Base-Backbone interact. energy: 0.008 local terms energy: -149.157070 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -34.240 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -441.250232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.250232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.861342 (E_RNA) where: Base-Base interactions energy: -310.863 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.059 local terms energy: -132.939162 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -26.767 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -376.372010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.372010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.337298 (E_RNA) where: Base-Base interactions energy: -240.271 where: short stacking energy: -95.209 Base-Backbone interact. energy: 1.343 local terms energy: -141.409054 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. 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: -375.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.262712 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.809 local terms energy: -125.547159 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -23.526 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -351.646159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292829 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -110.446 Base-Backbone interact. energy: -0.779 local terms energy: -125.128957 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -342.192815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469882 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -92.299 Base-Backbone interact. energy: -1.245 local terms energy: -111.245595 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -318.084449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.999784 (E_RNA) where: Base-Base interactions energy: -204.760 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.007 local terms energy: -114.232900 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -323.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153403 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -75.643 Base-Backbone interact. energy: 3.564 local terms energy: -115.005336 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -296.544629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.544629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667534 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -81.281 Base-Backbone interact. energy: -1.145 local terms energy: -97.800083 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.360 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -489.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109216 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -128.929 Base-Backbone interact. energy: -1.876 local terms energy: -132.955293 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -27.195 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -447.181625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.868529 (E_RNA) where: Base-Base interactions energy: -312.651 where: short stacking energy: -130.460 Base-Backbone interact. energy: 0.912 local terms energy: -138.129894 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -29.725 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -376.943644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.943644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276945 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -105.821 Base-Backbone interact. energy: 0.175 local terms energy: -134.466979 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 8.333 (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: 462 Temperature: 1.050000 Total energy: -420.632594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.632594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.235101 (E_RNA) where: Base-Base interactions energy: -293.499 where: short stacking energy: -107.694 Base-Backbone interact. energy: -1.084 local terms energy: -129.652369 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 3.603 (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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -381.372567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.372567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.819594 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -107.772 Base-Backbone interact. energy: 5.881 local terms energy: -142.367723 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -355.868703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.961614 (E_RNA) where: Base-Base interactions energy: -234.760 where: short stacking energy: -107.420 Base-Backbone interact. energy: -1.089 local terms energy: -124.112951 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -318.253062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.253062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942268 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -86.872 Base-Backbone interact. energy: 3.918 local terms energy: -115.789090 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -327.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.139632 (E_RNA) where: Base-Base interactions energy: -211.139 where: short stacking energy: -93.705 Base-Backbone interact. energy: 0.090 local terms energy: -122.090433 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -304.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.184131 (E_RNA) where: Base-Base interactions energy: -200.484 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.869 local terms energy: -107.831226 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -21.349 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -295.575680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.575680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.232455 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.242 local terms energy: -110.040077 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.250 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -500.481573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914749 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -128.371 Base-Backbone interact. energy: -1.575 local terms energy: -145.240092 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -437.272449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.272449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.210420 (E_RNA) where: Base-Base interactions energy: -302.091 where: short stacking energy: -122.746 Base-Backbone interact. energy: -1.623 local terms energy: -136.496291 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 2.938 (S_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: 463 Temperature: 1.000000 Total energy: -397.553928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.159656 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.996 local terms energy: -139.085324 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -434.913478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.913478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.891419 (E_RNA) where: Base-Base interactions energy: -315.975 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.015 local terms energy: -120.901699 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -370.634135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.634135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.623182 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.748 local terms energy: -110.353159 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -347.553156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.553156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.170774 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -95.256 Base-Backbone interact. energy: 0.061 local terms energy: -114.177051 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 2.618 (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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -351.537777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.537777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.515727 (E_RNA) where: Base-Base interactions energy: -219.831 where: short stacking energy: -101.540 Base-Backbone interact. energy: 1.376 local terms energy: -140.060551 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -28.560 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -333.490674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.258661 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -96.834 Base-Backbone interact. energy: -1.112 local terms energy: -111.872626 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.578 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -301.527537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.527537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.911538 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -80.197 Base-Backbone interact. energy: -1.016 local terms energy: -106.744043 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 4.384 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -300.792739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.792739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.441168 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -78.469 Base-Backbone interact. energy: -1.550 local terms energy: -110.793528 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 8.648 (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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -493.993095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.566400 (E_RNA) where: Base-Base interactions energy: -351.426 where: short stacking energy: -131.416 Base-Backbone interact. energy: -1.875 local terms energy: -142.265437 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -439.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269935 (E_RNA) where: Base-Base interactions energy: -309.600 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.674 local terms energy: -131.996364 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -17.986 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -473.374271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062279 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.985 local terms energy: -132.280856 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -358.813170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.813170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.402868 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.962 local terms energy: -126.949658 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -29.500 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -356.264719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.264719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.070754 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.443 local terms energy: -129.710352 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -350.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.676835 (E_RNA) where: Base-Base interactions energy: -233.615 where: short stacking energy: -103.784 Base-Backbone interact. energy: 5.506 local terms energy: -122.567967 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -347.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.590789 (E_RNA) where: Base-Base interactions energy: -233.136 where: short stacking energy: -81.047 Base-Backbone interact. energy: -0.701 local terms energy: -118.754409 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -17.789 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -312.821326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.821326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.956216 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -81.533 Base-Backbone interact. energy: -0.314 local terms energy: -116.276569 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -16.358 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: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -305.856850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.856850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.999746 (E_RNA) where: Base-Base interactions energy: -203.980 where: short stacking energy: -86.973 Base-Backbone interact. energy: -1.983 local terms energy: -101.037420 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -12.900 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: 464 Temperature: 1.350000 Total energy: -323.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.159969 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.500 local terms energy: -108.753908 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 3.646 (S_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: 465 Temperature: 0.900000 Total energy: -471.181847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.242144 (E_RNA) where: Base-Base interactions energy: -343.528 where: short stacking energy: -120.749 Base-Backbone interact. energy: -1.240 local terms energy: -127.473547 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -465.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.413964 (E_RNA) where: Base-Base interactions energy: -329.598 where: short stacking energy: -124.357 Base-Backbone interact. energy: -1.056 local terms energy: -137.760015 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -24.303 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -440.883513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.883513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536646 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.146 local terms energy: -133.033163 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -26.309 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -358.059275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.059275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231879 (E_RNA) where: Base-Base interactions energy: -232.595 where: short stacking energy: -98.066 Base-Backbone interact. energy: 0.773 local terms energy: -126.410052 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -17.239 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -365.642920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175532 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.778 local terms energy: -120.484721 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -341.830806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.830806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578744 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.593 local terms energy: -118.669501 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -323.944581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.944581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.150072 (E_RNA) where: Base-Base interactions energy: -221.766 where: short stacking energy: -90.447 Base-Backbone interact. energy: 2.768 local terms energy: -108.152342 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 3.205 (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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -309.687703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.687703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.339417 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -84.259 Base-Backbone interact. energy: 0.789 local terms energy: -108.061324 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 4.652 (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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -312.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.676225 (E_RNA) where: Base-Base interactions energy: -186.834 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.675 local terms energy: -126.167830 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -21.833 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -295.432716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.172591 (E_RNA) where: Base-Base interactions energy: -188.897 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.752 local terms energy: -111.523545 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -19.444 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -483.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319258 (E_RNA) where: Base-Base interactions energy: -349.140 where: short stacking energy: -119.361 Base-Backbone interact. energy: 0.122 local terms energy: -136.300934 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.406 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -476.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016365 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -128.514 Base-Backbone interact. energy: 0.197 local terms energy: -140.073496 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -459.717049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.717049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.768877 (E_RNA) where: Base-Base interactions energy: -327.297 where: short stacking energy: -115.813 Base-Backbone interact. energy: -1.482 local terms energy: -132.989478 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -370.082978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.107837 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -106.620 Base-Backbone interact. energy: -1.099 local terms energy: -122.436119 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -357.153818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.468220 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -102.993 Base-Backbone interact. energy: 5.594 local terms energy: -113.001755 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -345.172185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.306960 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.670 local terms energy: -122.504903 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -345.412700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.412700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.479240 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -95.400 Base-Backbone interact. energy: 0.185 local terms energy: -120.410665 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -326.686095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.686095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281868 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.903 local terms energy: -114.020343 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.948 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -317.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.057054 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.966 local terms energy: -113.584078 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -9.483 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -296.964183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.964183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.480188 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -77.877 Base-Backbone interact. energy: 0.761 local terms energy: -100.673449 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -502.148264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150544 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.865 local terms energy: -142.181918 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -458.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562257 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -114.111 Base-Backbone interact. energy: 3.209 local terms energy: -138.786982 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -475.500429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.213270 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -121.802 Base-Backbone interact. energy: -2.373 local terms energy: -124.490263 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -28.493 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -409.170718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.170718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.935598 (E_RNA) where: Base-Base interactions energy: -279.161 where: short stacking energy: -112.961 Base-Backbone interact. energy: -1.081 local terms energy: -134.692908 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -357.217712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.217712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697148 (E_RNA) where: Base-Base interactions energy: -241.716 where: short stacking energy: -100.340 Base-Backbone interact. energy: -0.429 local terms energy: -120.552540 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -365.265247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388075 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -96.414 Base-Backbone interact. energy: 0.349 local terms energy: -131.439095 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -334.865322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.963146 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.292 local terms energy: -135.428442 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -331.060913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282942 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.335 local terms energy: -123.113701 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 2.222 (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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -332.533115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.533115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.386607 (E_RNA) where: Base-Base interactions energy: -224.366 where: short stacking energy: -106.457 Base-Backbone interact. energy: 2.073 local terms energy: -112.093055 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -297.350908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.350908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.929991 (E_RNA) where: Base-Base interactions energy: -195.260 where: short stacking energy: -75.122 Base-Backbone interact. energy: 1.721 local terms energy: -104.390927 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -508.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281544 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -122.776 Base-Backbone interact. energy: -2.003 local terms energy: -146.426662 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -456.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.555951 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.725 local terms energy: -147.324033 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -470.328536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.328536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.934468 (E_RNA) where: Base-Base interactions energy: -335.336 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.799 local terms energy: -134.798977 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.054 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -412.308276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.308276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.915370 (E_RNA) where: Base-Base interactions energy: -286.532 where: short stacking energy: -123.902 Base-Backbone interact. energy: 0.480 local terms energy: -132.862992 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -30.974 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -374.794107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.794107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.967873 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -110.994 Base-Backbone interact. energy: -1.674 local terms energy: -131.631844 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -27.490 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -351.554973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.554973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.061914 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.655 local terms energy: -127.455478 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -29.419 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -353.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.849160 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.126 local terms energy: -112.760330 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -329.472887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.472887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.424489 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -103.415 Base-Backbone interact. energy: 0.549 local terms energy: -110.432835 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -326.996793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.996793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.107436 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.830 local terms energy: -110.913387 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -17.422 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -299.946734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.946734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.308690 (E_RNA) where: Base-Base interactions energy: -188.217 where: short stacking energy: -69.786 Base-Backbone interact. energy: 0.854 local terms energy: -115.946150 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 3.362 (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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -513.849417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052846 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -122.720 Base-Backbone interact. energy: 2.101 local terms energy: -145.321532 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -33.701 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -476.969611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.969611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.123322 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -128.326 Base-Backbone interact. energy: 1.029 local terms energy: -134.990498 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -444.079558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.255977 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -113.643 Base-Backbone interact. energy: -1.588 local terms energy: -129.359921 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -409.727080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.727080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.235395 (E_RNA) where: Base-Base interactions energy: -285.651 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.841 local terms energy: -129.742825 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -358.924019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.924019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309789 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.711 local terms energy: -117.304400 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -375.183220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.183220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998065 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.678 local terms energy: -116.790869 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -17.141 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -342.883033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.883033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818998 (E_RNA) where: Base-Base interactions energy: -233.217 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.874 local terms energy: -110.727817 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -25.307 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -344.423023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.423023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355204 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -93.460 Base-Backbone interact. energy: 3.732 local terms energy: -106.880667 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -319.595037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.274227 (E_RNA) where: Base-Base interactions energy: -212.823 where: short stacking energy: -90.072 Base-Backbone interact. energy: -1.208 local terms energy: -111.243634 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -316.715846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.626822 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -85.688 Base-Backbone interact. energy: -1.666 local terms energy: -103.138059 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -17.756 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -500.171981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.171981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860317 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -129.177 Base-Backbone interact. energy: -2.015 local terms energy: -134.352127 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -29.213 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -501.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.129166 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -118.804 Base-Backbone interact. energy: 1.711 local terms energy: -142.678590 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -31.713 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -435.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.354690 (E_RNA) where: Base-Base interactions energy: -296.315 where: short stacking energy: -116.726 Base-Backbone interact. energy: -2.092 local terms energy: -139.948223 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -382.365853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.365853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.492835 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.132 local terms energy: -129.832337 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -24.456 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -380.766786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479596 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -127.598 Base-Backbone interact. energy: -1.069 local terms energy: -119.552189 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -30.735 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -367.816516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.816516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.786314 (E_RNA) where: Base-Base interactions energy: -252.005 where: short stacking energy: -102.794 Base-Backbone interact. energy: -1.126 local terms energy: -118.655634 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 3.970 (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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -338.981890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.981890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.186496 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.742 local terms energy: -118.128270 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -320.307235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.109869 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.263 local terms energy: -106.351802 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 6.803 (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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -312.346643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.346643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.163753 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -97.033 Base-Backbone interact. energy: -1.656 local terms energy: -93.198629 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -303.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727490 (E_RNA) where: Base-Base interactions energy: -198.121 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.063 local terms energy: -108.543212 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -511.938827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.938827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.829977 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.969 local terms energy: -143.876925 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -513.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.689088 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -124.408 Base-Backbone interact. energy: -1.270 local terms energy: -151.004194 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 1.405 (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: 471 Temperature: 1.000000 Total energy: -435.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.446466 (E_RNA) where: Base-Base interactions energy: -309.301 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.140 local terms energy: -128.005459 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -28.248 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -379.725019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.725019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.306321 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -118.127 Base-Backbone interact. energy: 0.502 local terms energy: -110.753596 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -373.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252363 (E_RNA) where: Base-Base interactions energy: -254.576 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.475 local terms energy: -121.201283 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.623 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -344.002824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.002824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683440 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -100.252 Base-Backbone interact. energy: 0.253 local terms energy: -112.008337 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -20.607 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -366.176818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.176818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.056712 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -113.080 Base-Backbone interact. energy: -1.591 local terms energy: -123.523769 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 8.880 (S_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: 471 Temperature: 1.250000 Total energy: -343.685446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.685446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.430896 (E_RNA) where: Base-Base interactions energy: -236.145 where: short stacking energy: -96.207 Base-Backbone interact. energy: -1.017 local terms energy: -108.268093 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 1.745 (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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -317.380019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111600 (E_RNA) where: Base-Base interactions energy: -210.514 where: short stacking energy: -93.688 Base-Backbone interact. energy: 1.235 local terms energy: -109.832972 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -18.035 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: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -300.445176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.445176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.826541 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.453 local terms energy: -100.300398 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -502.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584953 (E_RNA) where: Base-Base interactions energy: -354.918 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.837 local terms energy: -148.829348 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.663 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -494.864880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.864880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710470 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.307 local terms energy: -143.930653 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -442.776866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.776866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.825171 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -120.674 Base-Backbone interact. energy: -2.170 local terms energy: -129.090830 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -366.376721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.376721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096290 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.707 local terms energy: -126.290544 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -28.383 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: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -369.258216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.686659 (E_RNA) where: Base-Base interactions energy: -254.334 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.240 local terms energy: -121.113107 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -28.277 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -338.545683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.545683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.693767 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.783 local terms energy: -131.925513 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 8.148 (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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -341.056597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067894 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -89.163 Base-Backbone interact. energy: 0.083 local terms energy: -125.194134 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -341.337037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.337037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.522574 (E_RNA) where: Base-Base interactions energy: -235.183 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.964 local terms energy: -113.374772 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -295.122079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.122079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.870033 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -75.517 Base-Backbone interact. energy: 2.572 local terms energy: -100.190534 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -313.451806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.332978 (E_RNA) where: Base-Base interactions energy: -215.051 where: short stacking energy: -92.572 Base-Backbone interact. energy: 3.169 local terms energy: -102.451174 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -494.333899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322940 (E_RNA) where: Base-Base interactions energy: -351.162 where: short stacking energy: -127.495 Base-Backbone interact. energy: 0.760 local terms energy: -146.921155 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -471.931051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.931051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606984 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -126.505 Base-Backbone interact. energy: -2.078 local terms energy: -132.712884 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -440.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.613237 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.846 local terms energy: -129.997607 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -35.141 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: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -391.810175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.191314 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -123.714 Base-Backbone interact. energy: 1.807 local terms energy: -138.001465 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -376.747117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.747117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632996 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.237 local terms energy: -129.754395 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -345.995047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.363960 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -113.185 Base-Backbone interact. energy: 0.495 local terms energy: -120.000234 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -353.089214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.089214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126464 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -111.390 Base-Backbone interact. energy: 2.030 local terms energy: -128.188142 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -332.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.665314 (E_RNA) where: Base-Base interactions energy: -219.234 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.696 local terms energy: -118.735275 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -309.772239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.772239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.684983 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -81.697 Base-Backbone interact. energy: -0.639 local terms energy: -109.349588 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -13.230 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -291.457973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.457973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.790190 (E_RNA) where: Base-Base interactions energy: -190.169 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.272 local terms energy: -103.349909 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -14.862 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -509.124518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.723140 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.225 local terms energy: -133.673467 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -461.472521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112774 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.548 local terms energy: -134.747945 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -27.834 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: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -401.489038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.489038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.936462 (E_RNA) where: Base-Base interactions energy: -277.799 where: short stacking energy: -122.679 Base-Backbone interact. energy: 1.511 local terms energy: -132.649050 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -32.492 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -425.696642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.698280 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.335 local terms energy: -128.665468 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -371.521531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.353712 (E_RNA) where: Base-Base interactions energy: -241.576 where: short stacking energy: -97.085 Base-Backbone interact. energy: -2.176 local terms energy: -134.601353 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 6.832 (S_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: 474 Temperature: 1.150000 Total energy: -344.373159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.373159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.769364 (E_RNA) where: Base-Base interactions energy: -236.025 where: short stacking energy: -110.903 Base-Backbone interact. energy: 0.037 local terms energy: -114.781269 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 6.396 (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: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -345.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.454593 (E_RNA) where: Base-Base interactions energy: -223.864 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.481 local terms energy: -124.109727 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -25.446 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: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -338.944320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.944320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311373 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -100.453 Base-Backbone interact. energy: -2.712 local terms energy: -105.512097 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -23.199 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -307.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.665516 (E_RNA) where: Base-Base interactions energy: -203.270 where: short stacking energy: -80.085 Base-Backbone interact. energy: 0.075 local terms energy: -111.470555 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 6.691 (S_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: 474 Temperature: 1.350000 Total energy: -290.151740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.151740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.533654 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.185 local terms energy: -93.248185 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -501.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137846 (E_RNA) where: Base-Base interactions energy: -368.824 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.828 local terms energy: -133.485994 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -474.426508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.426508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.846535 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -127.930 Base-Backbone interact. energy: -2.595 local terms energy: -140.072088 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -419.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.693527 (E_RNA) where: Base-Base interactions energy: -284.267 where: short stacking energy: -121.938 Base-Backbone interact. energy: 1.825 local terms energy: -137.252400 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -425.543039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.543039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.103324 (E_RNA) where: Base-Base interactions energy: -307.085 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.451 local terms energy: -121.567910 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -371.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.507541 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.704 local terms energy: -133.154235 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -35.897 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -355.083380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.083380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.190321 (E_RNA) where: Base-Base interactions energy: -249.075 where: short stacking energy: -116.788 Base-Backbone interact. energy: 0.224 local terms energy: -112.339742 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -27.085 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -352.967060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.967060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288503 (E_RNA) where: Base-Base interactions energy: -240.267 where: short stacking energy: -104.362 Base-Backbone interact. energy: 3.007 local terms energy: -116.028475 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -324.797412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.797412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.686296 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -96.326 Base-Backbone interact. energy: -1.485 local terms energy: -119.141318 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 6.889 (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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -298.928638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833972 (E_RNA) where: Base-Base interactions energy: -206.631 where: short stacking energy: -97.866 Base-Backbone interact. energy: 0.261 local terms energy: -98.463530 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -18.031 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -309.524471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.524471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165521 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.503 local terms energy: -106.164911 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -15.588 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -512.522978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099384 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -142.399 Base-Backbone interact. energy: 0.161 local terms energy: -139.230616 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -483.363665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.862264 (E_RNA) where: Base-Base interactions energy: -344.436 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.155 local terms energy: -139.270522 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -418.107520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.107520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748594 (E_RNA) where: Base-Base interactions energy: -280.061 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.490 local terms energy: -138.197471 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -29.039 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -417.862966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.862966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.364572 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -118.912 Base-Backbone interact. energy: 0.577 local terms energy: -119.059920 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -24.123 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -362.242520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.242520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630263 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.681 local terms energy: -122.074766 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -24.992 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -406.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.481527 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -117.776 Base-Backbone interact. energy: 0.373 local terms energy: -142.052803 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -28.324 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -377.671887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827378 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -105.228 Base-Backbone interact. energy: 1.454 local terms energy: -137.498386 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -23.779 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -319.777793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.549262 (E_RNA) where: Base-Base interactions energy: -219.890 where: short stacking energy: -92.253 Base-Backbone interact. energy: 1.042 local terms energy: -108.701261 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 7.771 (S_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: 476 Temperature: 1.300000 Total energy: -299.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.421681 (E_RNA) where: Base-Base interactions energy: -194.305 where: short stacking energy: -83.482 Base-Backbone interact. energy: -1.528 local terms energy: -107.588503 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 3.744 (S_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: 476 Temperature: 1.350000 Total energy: -292.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.980024 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -89.900 Base-Backbone interact. energy: -1.012 local terms energy: -95.730532 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -20.087 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -512.893514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.521898 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -125.942 Base-Backbone interact. energy: -1.370 local terms energy: -142.585326 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.593 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -414.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.670243 (E_RNA) where: Base-Base interactions energy: -284.876 where: short stacking energy: -110.625 Base-Backbone interact. energy: -1.698 local terms energy: -134.096437 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -472.016934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.016934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643010 (E_RNA) where: Base-Base interactions energy: -336.694 where: short stacking energy: -127.178 Base-Backbone interact. energy: -3.112 local terms energy: -132.837247 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -24.804 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -420.345318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150608 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -112.544 Base-Backbone interact. energy: -1.876 local terms energy: -124.819931 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -25.636 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: 477 Temperature: 1.100000 Total energy: -366.443327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486034 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -111.518 Base-Backbone interact. energy: -1.483 local terms energy: -140.907154 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -27.737 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -354.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.185707 (E_RNA) where: Base-Base interactions energy: -237.757 where: short stacking energy: -107.539 Base-Backbone interact. energy: 1.609 local terms energy: -127.038464 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -340.140614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.140614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.249021 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -99.768 Base-Backbone interact. energy: -0.806 local terms energy: -118.431947 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -353.463363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.463363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.312709 (E_RNA) where: Base-Base interactions energy: -233.950 where: short stacking energy: -105.465 Base-Backbone interact. energy: -1.327 local terms energy: -127.035309 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -20.430 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -291.466996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.356164 (E_RNA) where: Base-Base interactions energy: -193.483 where: short stacking energy: -84.197 Base-Backbone interact. energy: -1.873 local terms energy: -100.000074 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 3.889 (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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -281.710109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.710109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525965 (E_RNA) where: Base-Base interactions energy: -180.012 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.920 local terms energy: -101.594144 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -6.554 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -501.586266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.058562 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -127.597 Base-Backbone interact. energy: 0.485 local terms energy: -141.933674 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -431.037286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.037286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.550901 (E_RNA) where: Base-Base interactions energy: -296.108 where: short stacking energy: -122.261 Base-Backbone interact. energy: -1.816 local terms energy: -138.627392 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -28.747 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -447.505705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.505705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.244048 (E_RNA) where: Base-Base interactions energy: -323.381 where: short stacking energy: -124.297 Base-Backbone interact. energy: -2.709 local terms energy: -122.153273 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -412.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.415392 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.047 local terms energy: -138.746206 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.219 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -358.870039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.321337 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -98.651 Base-Backbone interact. energy: -1.148 local terms energy: -128.304642 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -24.171 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -345.479078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.479078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937458 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.798 local terms energy: -130.311023 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -326.788940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.614344 (E_RNA) where: Base-Base interactions energy: -204.571 where: short stacking energy: -81.575 Base-Backbone interact. energy: -1.288 local terms energy: -125.754534 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.734 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -327.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.316173 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -85.293 Base-Backbone interact. energy: -0.545 local terms energy: -99.596663 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -307.964819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.964819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994589 (E_RNA) where: Base-Base interactions energy: -199.616 where: short stacking energy: -74.180 Base-Backbone interact. energy: 0.754 local terms energy: -112.132944 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -285.823766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.928620 (E_RNA) where: Base-Base interactions energy: -182.622 where: short stacking energy: -79.292 Base-Backbone interact. energy: -1.122 local terms energy: -107.185025 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -11.165 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -508.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.733095 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -137.172 Base-Backbone interact. energy: 1.425 local terms energy: -147.117795 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -35.836 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -476.675873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.675873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675069 (E_RNA) where: Base-Base interactions energy: -335.863 where: short stacking energy: -131.171 Base-Backbone interact. energy: 0.777 local terms energy: -144.589658 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -32.273 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -403.209350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.022026 (E_RNA) where: Base-Base interactions energy: -281.797 where: short stacking energy: -108.209 Base-Backbone interact. energy: -1.173 local terms energy: -126.052100 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -407.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189296 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.125 local terms energy: -126.753132 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -358.734704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.734704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.446363 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.951 local terms energy: -122.709549 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 6.712 (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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -344.205626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.744814 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.567 local terms energy: -110.367164 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -339.133035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.133035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920061 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -99.771 Base-Backbone interact. energy: 0.516 local terms energy: -110.844402 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -351.627534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.627534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.367875 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.033 local terms energy: -129.810892 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 12.740 (S_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: -310.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.091907 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -93.651 Base-Backbone interact. energy: -0.385 local terms energy: -111.453829 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -296.949066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.409684 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -77.495 Base-Backbone interact. energy: -1.052 local terms energy: -104.649975 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -479.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.171734 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -129.022 Base-Backbone interact. energy: -1.948 local terms energy: -147.229239 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -32.787 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -496.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011495 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -130.059 Base-Backbone interact. energy: 1.194 local terms energy: -135.844690 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -413.509480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.238275 (E_RNA) where: Base-Base interactions energy: -279.306 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.121 local terms energy: -139.811262 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -389.193227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.193227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939937 (E_RNA) where: Base-Base interactions energy: -263.730 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.601 local terms energy: -131.609620 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -31.618 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -364.009370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.009370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519537 (E_RNA) where: Base-Base interactions energy: -249.781 where: short stacking energy: -105.210 Base-Backbone interact. energy: 2.795 local terms energy: -122.533370 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.770 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -339.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424496 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.160 local terms energy: -130.938586 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -27.556 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -319.844423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.844423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.216312 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.412 local terms energy: -115.507614 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 1.372 (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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -339.978629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.492994 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -88.271 Base-Backbone interact. energy: -1.345 local terms energy: -117.926200 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -15.035 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -327.945467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.561750 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.722 local terms energy: -121.455059 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -288.627067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.627067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.102998 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.861 local terms energy: -101.962878 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -7.149 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -476.793211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.793211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.380674 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -134.928 Base-Backbone interact. energy: -1.621 local terms energy: -142.868496 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -36.361 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -497.553039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.553039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214907 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -131.020 Base-Backbone interact. energy: 1.123 local terms energy: -141.538630 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -440.098011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.098011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.156537 (E_RNA) where: Base-Base interactions energy: -307.463 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.384 local terms energy: -135.308698 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -399.633753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.650755 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.861 local terms energy: -144.816911 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -358.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.392837 (E_RNA) where: Base-Base interactions energy: -239.286 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.359 local terms energy: -124.747272 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -28.150 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -333.283458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.283458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.846434 (E_RNA) where: Base-Base interactions energy: -231.815 where: short stacking energy: -100.322 Base-Backbone interact. energy: -1.204 local terms energy: -103.827506 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -18.799 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -342.352248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.352248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.755710 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.998 local terms energy: -122.786430 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -315.024909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.024909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.330377 (E_RNA) where: Base-Base interactions energy: -212.731 where: short stacking energy: -81.440 Base-Backbone interact. energy: -2.089 local terms energy: -101.510357 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -15.689 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -315.290781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.915414 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.235 local terms energy: -97.630236 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -286.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.669261 (E_RNA) where: Base-Base interactions energy: -189.893 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.412 local terms energy: -104.365079 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -7.965 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -490.488656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804116 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.453 local terms energy: -142.931529 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -31.742 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -472.339887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.838945 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -120.766 Base-Backbone interact. energy: -2.002 local terms energy: -136.905312 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -29.717 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -437.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.571878 (E_RNA) where: Base-Base interactions energy: -315.262 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.634 local terms energy: -124.676311 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -20.964 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: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -381.516300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.810260 (E_RNA) where: Base-Base interactions energy: -251.050 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.634 local terms energy: -132.126966 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -378.386397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.141567 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.924 local terms energy: -133.937943 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -25.734 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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -335.279549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044613 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -97.372 Base-Backbone interact. energy: 0.680 local terms energy: -115.382357 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -344.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.662969 (E_RNA) where: Base-Base interactions energy: -227.619 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.514 local terms energy: -122.529770 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.488 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -315.016446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.016446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.358946 (E_RNA) where: Base-Base interactions energy: -192.419 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.642 local terms energy: -125.297124 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -23.642 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -298.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.380527 (E_RNA) where: Base-Base interactions energy: -189.475 where: short stacking energy: -84.219 Base-Backbone interact. energy: -1.471 local terms energy: -112.435144 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 4.819 (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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -300.897293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302280 (E_RNA) where: Base-Base interactions energy: -199.634 where: short stacking energy: -90.244 Base-Backbone interact. energy: -0.567 local terms energy: -107.101607 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -495.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.801428 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.900 local terms energy: -138.063599 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -32.057 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -482.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138927 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -123.842 Base-Backbone interact. energy: 0.244 local terms energy: -135.754633 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -32.125 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -429.131178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.093826 (E_RNA) where: Base-Base interactions energy: -310.116 where: short stacking energy: -113.544 Base-Backbone interact. energy: 1.106 local terms energy: -124.084178 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -392.804258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.804258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.305766 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.674 local terms energy: -137.172762 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -29.372 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -373.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.782105 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -110.790 Base-Backbone interact. energy: -1.524 local terms energy: -123.285014 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -347.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.335052 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -107.519 Base-Backbone interact. energy: -2.473 local terms energy: -114.986453 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -19.649 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -323.948912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866613 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -89.080 Base-Backbone interact. energy: 0.099 local terms energy: -109.726762 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -309.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.675871 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -83.130 Base-Backbone interact. energy: -2.010 local terms energy: -107.146495 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -15.270 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -303.270362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.270362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.305894 (E_RNA) where: Base-Base interactions energy: -212.395 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.703 local terms energy: -95.208000 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -287.730963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.730963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.374462 (E_RNA) where: Base-Base interactions energy: -185.986 where: short stacking energy: -86.402 Base-Backbone interact. energy: 3.701 local terms energy: -118.089156 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 12.643 (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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -485.555254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659353 (E_RNA) where: Base-Base interactions energy: -334.807 where: short stacking energy: -123.706 Base-Backbone interact. energy: -1.615 local terms energy: -151.237404 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 2.104 (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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -451.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.677138 (E_RNA) where: Base-Base interactions energy: -313.738 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.209 local terms energy: -142.730148 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -33.675 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -382.218783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.148956 (E_RNA) where: Base-Base interactions energy: -259.720 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.374 local terms energy: -129.054372 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 6.930 (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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -413.009741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.009741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.438216 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -114.804 Base-Backbone interact. energy: 0.628 local terms energy: -112.170732 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -25.640 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -371.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133393 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -112.955 Base-Backbone interact. energy: -1.046 local terms energy: -125.318803 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -366.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.455723 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.620 local terms energy: -112.542133 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -340.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.333180 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -112.461 Base-Backbone interact. energy: -1.031 local terms energy: -114.461526 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -22.063 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -310.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.475397 (E_RNA) where: Base-Base interactions energy: -196.707 where: short stacking energy: -94.636 Base-Backbone interact. energy: 3.853 local terms energy: -122.621415 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -319.064937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.064937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763384 (E_RNA) where: Base-Base interactions energy: -212.883 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.481 local terms energy: -110.399380 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -287.515750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.515750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.915163 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.963 local terms energy: -106.474638 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -501.150924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697409 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -124.125 Base-Backbone interact. energy: 1.997 local terms energy: -146.060284 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -32.027 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -480.757972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.757972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623619 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -131.991 Base-Backbone interact. energy: -1.974 local terms energy: -135.670414 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -34.607 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -389.182309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924684 (E_RNA) where: Base-Base interactions energy: -251.220 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.830 local terms energy: -142.874968 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -382.288816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.288816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160728 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -112.259 Base-Backbone interact. energy: -1.336 local terms energy: -128.778058 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -26.821 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -422.283705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.283705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.668275 (E_RNA) where: Base-Base interactions energy: -296.437 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.048 local terms energy: -128.183256 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -334.933528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.933528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.619292 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.502 local terms energy: -113.567807 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 5.686 (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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -327.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.722666 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.290 local terms energy: -111.362462 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -343.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880665 (E_RNA) where: Base-Base interactions energy: -219.587 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.157 local terms energy: -126.136071 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -25.022 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -304.432763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.432763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.107672 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -75.020 Base-Backbone interact. energy: -1.378 local terms energy: -106.730074 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -284.261192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576673 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -81.008 Base-Backbone interact. energy: 0.263 local terms energy: -93.158256 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 8.315 (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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -491.585990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290203 (E_RNA) where: Base-Base interactions energy: -357.683 where: short stacking energy: -131.856 Base-Backbone interact. energy: -3.877 local terms energy: -130.730051 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -28.056 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -490.870776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239172 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -120.556 Base-Backbone interact. energy: -2.403 local terms energy: -131.806451 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -30.439 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -405.109613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.109613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777362 (E_RNA) where: Base-Base interactions energy: -273.790 where: short stacking energy: -130.438 Base-Backbone interact. energy: 0.440 local terms energy: -135.427343 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -367.955908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.955908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.223375 (E_RNA) where: Base-Base interactions energy: -243.814 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.147 local terms energy: -130.262107 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -412.643676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.643676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.289946 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.520 local terms energy: -139.626873 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. 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: -356.455232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585540 (E_RNA) where: Base-Base interactions energy: -246.798 where: short stacking energy: -95.050 Base-Backbone interact. energy: -2.212 local terms energy: -118.575515 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -358.076837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.678964 (E_RNA) where: Base-Base interactions energy: -233.005 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.605 local terms energy: -125.068942 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -334.831396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.831396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.637812 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -95.929 Base-Backbone interact. energy: -1.645 local terms energy: -117.291396 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.058 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -299.285507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.285507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414363 (E_RNA) where: Base-Base interactions energy: -210.965 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.639 local terms energy: -97.810037 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -292.136094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.136094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.958422 (E_RNA) where: Base-Base interactions energy: -192.550 where: short stacking energy: -76.650 Base-Backbone interact. energy: -1.090 local terms energy: -105.318751 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 6.822 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -498.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.541167 (E_RNA) where: Base-Base interactions energy: -347.881 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.664 local terms energy: -150.995815 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -483.478641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149214 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -128.287 Base-Backbone interact. energy: -1.861 local terms energy: -144.623647 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -387.740736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201377 (E_RNA) where: Base-Base interactions energy: -265.002 where: short stacking energy: -122.101 Base-Backbone interact. energy: 0.080 local terms energy: -129.279555 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -416.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.184571 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -108.366 Base-Backbone interact. energy: 1.457 local terms energy: -135.195994 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -31.394 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -366.499883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.499883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.726831 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -117.415 Base-Backbone interact. energy: 0.432 local terms energy: -122.347464 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.845 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -351.891847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.891847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.570975 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.092 local terms energy: -113.315272 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -20.629 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -331.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676627 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.620 local terms energy: -110.001552 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 10.913 (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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -329.995979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.995979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.198335 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.289 local terms energy: -119.845957 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 10.202 (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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -287.445592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.445592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.863392 (E_RNA) where: Base-Base interactions energy: -183.302 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.457 local terms energy: -109.104112 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 5.418 (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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -310.325445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774099 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -88.504 Base-Backbone interact. energy: 2.259 local terms energy: -104.647627 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -18.512 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -505.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165507 (E_RNA) where: Base-Base interactions energy: -369.206 where: short stacking energy: -130.073 Base-Backbone interact. energy: 1.260 local terms energy: -139.219004 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -472.583604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.583604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200035 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -122.822 Base-Backbone interact. energy: -1.995 local terms energy: -139.515028 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -28.721 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: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -379.335140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.335140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.651970 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -109.949 Base-Backbone interact. energy: -1.226 local terms energy: -133.614638 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -24.497 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -424.864189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.415253 (E_RNA) where: Base-Base interactions energy: -289.726 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.155 local terms energy: -137.534259 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -30.120 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -382.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.295667 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.160 local terms energy: -122.116619 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -21.922 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -370.272587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079894 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.798 local terms energy: -133.530453 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 8.807 (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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -333.541021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.335085 (E_RNA) where: Base-Base interactions energy: -230.800 where: short stacking energy: -98.357 Base-Backbone interact. energy: -1.217 local terms energy: -109.318360 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -334.578642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.260585 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.900 local terms energy: -118.289658 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -313.051171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369317 (E_RNA) where: Base-Base interactions energy: -198.215 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.973 local terms energy: -121.181420 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 7.318 (S_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: 488 Temperature: 1.350000 Total energy: -303.273779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687039 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.235 local terms energy: -104.892702 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -503.809943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.809943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.428204 (E_RNA) where: Base-Base interactions energy: -360.791 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.938 local terms energy: -144.699746 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -470.476084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.881267 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -133.624 Base-Backbone interact. energy: -1.900 local terms energy: -137.511131 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.698 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -397.680132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.001378 (E_RNA) where: Base-Base interactions energy: -273.825 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.317 local terms energy: -128.858967 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -422.898058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.241866 (E_RNA) where: Base-Base interactions energy: -288.674 where: short stacking energy: -119.223 Base-Backbone interact. energy: -1.276 local terms energy: -135.291817 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.765 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -383.382080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.382080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.674372 (E_RNA) where: Base-Base interactions energy: -250.174 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.757 local terms energy: -133.743340 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -341.190168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.190168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.366272 (E_RNA) where: Base-Base interactions energy: -225.617 where: short stacking energy: -91.254 Base-Backbone interact. energy: -1.024 local terms energy: -120.725000 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 6.176 (S_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: 489 Temperature: 1.200000 Total energy: -338.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257519 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.905 local terms energy: -120.384276 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -313.553047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.553047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.310422 (E_RNA) where: Base-Base interactions energy: -193.050 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.122 local terms energy: -122.138322 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -15.750 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -314.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.813663 (E_RNA) where: Base-Base interactions energy: -211.763 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.649 local terms energy: -102.401866 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -290.531411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.531411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.430007 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.518 local terms energy: -104.188725 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -477.341286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103632 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -128.627 Base-Backbone interact. energy: 0.476 local terms energy: -148.808572 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -32.519 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -497.159264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.606237 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -132.131 Base-Backbone interact. energy: -1.202 local terms energy: -130.502600 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -29.707 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -430.434878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.434878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.970011 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -110.854 Base-Backbone interact. energy: 0.546 local terms energy: -141.648375 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -29.977 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -392.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733169 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.958 local terms energy: -131.288845 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -345.246380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.246380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.996313 (E_RNA) where: Base-Base interactions energy: -233.367 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.820 local terms energy: -118.809326 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 7.750 (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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -359.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.719116 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -92.322 Base-Backbone interact. energy: -1.344 local terms energy: -130.231240 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -19.916 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -326.941901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538829 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -91.534 Base-Backbone interact. energy: 1.877 local terms energy: -107.359994 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -330.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693253 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.633 local terms energy: -118.926141 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.162 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -303.199219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.196002 (E_RNA) where: Base-Base interactions energy: -192.029 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.130 local terms energy: -120.037290 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 8.997 (S_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: 490 Temperature: 1.350000 Total energy: -302.649882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.152866 (E_RNA) where: Base-Base interactions energy: -199.616 where: short stacking energy: -70.568 Base-Backbone interact. energy: 0.683 local terms energy: -105.219532 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -15.613 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -469.433359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585443 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.596 local terms energy: -138.436648 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -494.190340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.766138 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -120.423 Base-Backbone interact. energy: 1.562 local terms energy: -143.158597 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -440.516226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.624571 (E_RNA) where: Base-Base interactions energy: -308.839 where: short stacking energy: -134.433 Base-Backbone interact. energy: -1.127 local terms energy: -132.658576 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -34.432 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -364.904862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.823211 (E_RNA) where: Base-Base interactions energy: -245.379 where: short stacking energy: -101.364 Base-Backbone interact. energy: 0.506 local terms energy: -123.950559 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 3.918 (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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -392.147809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.353234 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -108.267 Base-Backbone interact. energy: 1.912 local terms energy: -128.119075 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 4.205 (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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -347.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.570319 (E_RNA) where: Base-Base interactions energy: -219.513 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.609 local terms energy: -129.447930 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -23.982 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -355.683529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774601 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.480 local terms energy: -132.643537 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 7.091 (S_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: 491 Temperature: 1.250000 Total energy: -333.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110651 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.011 local terms energy: -117.715414 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -303.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.115664 (E_RNA) where: Base-Base interactions energy: -212.253 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.653 local terms energy: -95.209565 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -307.170770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.170770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.435715 (E_RNA) where: Base-Base interactions energy: -207.476 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.204 local terms energy: -100.756006 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -501.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140723 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.833 local terms energy: -148.285886 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -32.602 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -482.952410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.952410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830230 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -123.667 Base-Backbone interact. energy: 0.730 local terms energy: -151.513193 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -30.024 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -387.608605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.903983 (E_RNA) where: Base-Base interactions energy: -251.843 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.454 local terms energy: -140.606530 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -419.787174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.787174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.447487 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.504 local terms energy: -124.838419 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -358.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.245037 (E_RNA) where: Base-Base interactions energy: -253.585 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.872 local terms energy: -108.788838 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -361.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.904516 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -100.195 Base-Backbone interact. energy: -1.433 local terms energy: -128.507231 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -25.778 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: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -348.500136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.500136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.500165 (E_RNA) where: Base-Base interactions energy: -223.364 where: short stacking energy: -95.547 Base-Backbone interact. energy: -4.564 local terms energy: -121.572703 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -320.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.594139 (E_RNA) where: Base-Base interactions energy: -219.601 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.333 local terms energy: -101.660752 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -313.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.691902 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -83.527 Base-Backbone interact. energy: 1.644 local terms energy: -107.343295 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -10.741 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -297.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.758640 (E_RNA) where: Base-Base interactions energy: -198.949 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.985 local terms energy: -101.824638 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -499.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931668 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.734 local terms energy: -147.918805 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -36.777 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -484.114853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.114853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980785 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -124.711 Base-Backbone interact. energy: -1.188 local terms energy: -129.627226 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -26.392 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -378.628873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.628873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471075 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -106.324 Base-Backbone interact. energy: 0.233 local terms energy: -127.900365 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -24.449 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: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -413.886053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.886053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.775954 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.597 local terms energy: -131.041456 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -385.397990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795030 (E_RNA) where: Base-Base interactions energy: -261.009 where: short stacking energy: -107.889 Base-Backbone interact. energy: -1.146 local terms energy: -123.640417 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -381.062890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483664 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -101.278 Base-Backbone interact. energy: 0.793 local terms energy: -120.607510 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -328.879401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.879401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.333852 (E_RNA) where: Base-Base interactions energy: -212.372 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.295 local terms energy: -116.667144 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -21.566 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -320.629801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.629801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.688697 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -70.290 Base-Backbone interact. energy: -1.777 local terms energy: -94.960422 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -322.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.532380 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -82.506 Base-Backbone interact. energy: 0.233 local terms energy: -125.549488 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -14.533 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -310.290109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.290109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031789 (E_RNA) where: Base-Base interactions energy: -210.498 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.786 local terms energy: -101.747676 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -496.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941993 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.401 local terms energy: -138.197038 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 2.266 (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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -470.052336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.052336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504576 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.726 local terms energy: -128.665941 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -426.174918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.020472 (E_RNA) where: Base-Base interactions energy: -293.502 where: short stacking energy: -111.604 Base-Backbone interact. energy: 1.991 local terms energy: -137.509268 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -374.502796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.502796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.818175 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -106.561 Base-Backbone interact. energy: 0.340 local terms energy: -126.510600 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -22.025 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -384.377539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.136733 (E_RNA) where: Base-Base interactions energy: -259.991 where: short stacking energy: -103.038 Base-Backbone interact. energy: 0.240 local terms energy: -129.385238 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.166 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -352.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433282 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -97.328 Base-Backbone interact. energy: 0.243 local terms energy: -111.211237 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -341.649479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.649479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.546710 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.551 local terms energy: -118.222632 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -324.655070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.655070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.405994 (E_RNA) where: Base-Base interactions energy: -215.674 where: short stacking energy: -79.739 Base-Backbone interact. energy: -2.106 local terms energy: -108.625847 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -308.988322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.013884 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -78.576 Base-Backbone interact. energy: 0.657 local terms energy: -99.672641 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -317.173165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.173165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.942787 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -80.819 Base-Backbone interact. energy: 0.995 local terms energy: -105.119897 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -492.637190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.654599 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -126.638 Base-Backbone interact. energy: 1.973 local terms energy: -134.027934 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -33.311 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: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -452.121689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.690616 (E_RNA) where: Base-Base interactions energy: -314.152 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.696 local terms energy: -137.842332 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -29.496 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -432.279678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.279678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.051486 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -116.807 Base-Backbone interact. energy: 1.301 local terms energy: -133.933086 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -395.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.720436 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.402 local terms energy: -146.409325 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -33.218 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -385.594905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.594905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512977 (E_RNA) where: Base-Base interactions energy: -265.343 where: short stacking energy: -103.026 Base-Backbone interact. energy: -1.330 local terms energy: -122.839854 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 3.918 (S_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: 495 Temperature: 1.150000 Total energy: -358.902499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.745396 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -93.408 Base-Backbone interact. energy: -1.346 local terms energy: -107.664326 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -20.791 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -359.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.567510 (E_RNA) where: Base-Base interactions energy: -239.583 where: short stacking energy: -105.907 Base-Backbone interact. energy: -1.914 local terms energy: -119.069569 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -312.882134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.842241 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -87.938 Base-Backbone interact. energy: -1.948 local terms energy: -111.545828 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -308.155877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.578588 (E_RNA) where: Base-Base interactions energy: -202.757 where: short stacking energy: -88.747 Base-Backbone interact. energy: -0.516 local terms energy: -110.305998 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -316.212585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.212585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950818 (E_RNA) where: Base-Base interactions energy: -205.110 where: short stacking energy: -82.357 Base-Backbone interact. energy: -1.785 local terms energy: -114.056148 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 4.738 (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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -437.809383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.152116 (E_RNA) where: Base-Base interactions energy: -304.100 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.934 local terms energy: -136.118358 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -28.433 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -488.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031116 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.251 local terms energy: -133.311994 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -447.562434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.919334 (E_RNA) where: Base-Base interactions energy: -310.573 where: short stacking energy: -128.615 Base-Backbone interact. energy: 0.029 local terms energy: -140.375660 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -387.056110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.056110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.898656 (E_RNA) where: Base-Base interactions energy: -255.867 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.108 local terms energy: -139.923138 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -28.846 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -391.331513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.415133 (E_RNA) where: Base-Base interactions energy: -277.769 where: short stacking energy: -122.798 Base-Backbone interact. energy: 2.938 local terms energy: -119.584589 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -333.119636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543876 (E_RNA) where: Base-Base interactions energy: -203.998 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.265 local terms energy: -130.281056 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -369.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.095850 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.971 local terms energy: -113.426932 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -21.184 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -313.390223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.390223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.217265 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.913 local terms energy: -111.664785 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -331.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292046 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.287 local terms energy: -118.808593 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -303.048195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.989684 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -78.948 Base-Backbone interact. energy: 2.113 local terms energy: -116.739107 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -14.324 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -449.875888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.488518 (E_RNA) where: Base-Base interactions energy: -302.778 where: short stacking energy: -126.632 Base-Backbone interact. energy: -1.418 local terms energy: -147.292496 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -486.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138081 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.342 local terms energy: -141.091502 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -451.001520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.001520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.859766 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -124.661 Base-Backbone interact. energy: -1.602 local terms energy: -143.542016 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -384.611307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.449224 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -114.476 Base-Backbone interact. energy: 6.231 local terms energy: -132.050820 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -24.680 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -373.741881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990362 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.751 local terms energy: -133.596217 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -349.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622605 (E_RNA) where: Base-Base interactions energy: -221.358 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.532 local terms energy: -128.732517 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -339.039158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.039158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523943 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -87.407 Base-Backbone interact. energy: -0.298 local terms energy: -114.050936 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -20.543 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -303.031679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.031679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140448 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -74.359 Base-Backbone interact. energy: 0.992 local terms energy: -108.973461 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.632 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -319.177208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.177208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699417 (E_RNA) where: Base-Base interactions energy: -201.198 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.505 local terms energy: -121.996565 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -21.942 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -293.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532092 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.789 local terms energy: -105.539198 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -15.375 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -491.686121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397824 (E_RNA) where: Base-Base interactions energy: -356.457 where: short stacking energy: -132.605 Base-Backbone interact. energy: 2.287 local terms energy: -140.228007 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -37.131 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -475.242474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906046 (E_RNA) where: Base-Base interactions energy: -332.754 where: short stacking energy: -127.973 Base-Backbone interact. energy: 2.386 local terms energy: -146.537422 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -34.665 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: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -443.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094228 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -121.429 Base-Backbone interact. energy: 1.219 local terms energy: -129.359511 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -391.611119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973340 (E_RNA) where: Base-Base interactions energy: -266.145 where: short stacking energy: -112.562 Base-Backbone interact. energy: 5.051 local terms energy: -131.880152 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -385.833366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.833366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174496 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.300 local terms energy: -141.901515 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.760 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: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -364.614079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510810 (E_RNA) where: Base-Base interactions energy: -229.172 where: short stacking energy: -100.382 Base-Backbone interact. energy: -1.722 local terms energy: -134.616937 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -28.541 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -329.645093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.645093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011022 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.481 local terms energy: -129.202934 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -328.522034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.522034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.084016 (E_RNA) where: Base-Base interactions energy: -226.853 where: short stacking energy: -92.871 Base-Backbone interact. energy: 0.532 local terms energy: -109.762932 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -329.383798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.383798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.969230 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.764 local terms energy: -115.423495 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -283.016270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.700979 (E_RNA) where: Base-Base interactions energy: -191.488 where: short stacking energy: -82.696 Base-Backbone interact. energy: 5.128 local terms energy: -102.341474 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -505.047504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.933495 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -133.338 Base-Backbone interact. energy: -1.276 local terms energy: -143.891238 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -31.759 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: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -468.165508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.825102 (E_RNA) where: Base-Base interactions energy: -330.577 where: short stacking energy: -133.007 Base-Backbone interact. energy: -1.201 local terms energy: -137.046329 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -425.345412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.345412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.338461 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.286 local terms energy: -137.908417 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.185 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -358.954879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.682565 (E_RNA) where: Base-Base interactions energy: -234.560 where: short stacking energy: -99.553 Base-Backbone interact. energy: -1.271 local terms energy: -127.851462 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -395.450368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920150 (E_RNA) where: Base-Base interactions energy: -261.255 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.931 local terms energy: -140.734237 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -343.812836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.812836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.916424 (E_RNA) where: Base-Base interactions energy: -224.609 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.513 local terms energy: -125.794325 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 7.104 (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: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -342.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.001273 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.703 local terms energy: -108.840764 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -17.385 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: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -330.198768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.198768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.032727 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.406 local terms energy: -129.972633 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -297.200942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.200942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.766385 (E_RNA) where: Base-Base interactions energy: -203.477 where: short stacking energy: -74.687 Base-Backbone interact. energy: -1.789 local terms energy: -94.500086 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -8.993 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -285.469818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.469818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.136015 (E_RNA) where: Base-Base interactions energy: -186.055 where: short stacking energy: -77.739 Base-Backbone interact. energy: -2.155 local terms energy: -100.925279 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -18.189 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -520.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783183 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -125.414 Base-Backbone interact. energy: 4.193 local terms energy: -137.217813 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -456.718453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009392 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -131.218 Base-Backbone interact. energy: -2.398 local terms energy: -142.752214 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -412.424046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.424046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.856716 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -103.585 Base-Backbone interact. energy: -1.389 local terms energy: -133.137229 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -412.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.206614 (E_RNA) where: Base-Base interactions energy: -274.481 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.997 local terms energy: -141.728523 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -404.029368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.029368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.171411 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.964 local terms energy: -133.001102 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -25.662 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -354.706293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.706293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.938076 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -103.574 Base-Backbone interact. energy: -1.718 local terms energy: -121.608670 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -22.795 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: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -338.193542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.690714 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -94.106 Base-Backbone interact. energy: -1.523 local terms energy: -114.409698 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -310.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.629616 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -90.102 Base-Backbone interact. energy: 0.067 local terms energy: -103.635417 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -289.803704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.803704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545334 (E_RNA) where: Base-Base interactions energy: -188.177 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.091 local terms energy: -104.277380 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -295.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.518896 (E_RNA) where: Base-Base interactions energy: -193.640 where: short stacking energy: -73.033 Base-Backbone interact. energy: -2.151 local terms energy: -99.727389 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -498.894602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.894602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049130 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -127.440 Base-Backbone interact. energy: 3.095 local terms energy: -144.749074 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -462.003929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.003929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939653 (E_RNA) where: Base-Base interactions energy: -330.462 where: short stacking energy: -139.309 Base-Backbone interact. energy: 0.371 local terms energy: -134.848808 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -428.782747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.782747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.817250 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.135 local terms energy: -139.637386 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -25.547 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: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -401.771760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.324136 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -120.370 Base-Backbone interact. energy: 0.241 local terms energy: -133.515602 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 6.552 (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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -396.799384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.799384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479598 (E_RNA) where: Base-Base interactions energy: -277.605 where: short stacking energy: -111.076 Base-Backbone interact. energy: 1.981 local terms energy: -121.855819 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -23.588 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -347.610302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.610302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.995016 (E_RNA) where: Base-Base interactions energy: -224.536 where: short stacking energy: -97.676 Base-Backbone interact. energy: -1.316 local terms energy: -127.143268 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -353.884568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.109424 (E_RNA) where: Base-Base interactions energy: -238.469 where: short stacking energy: -95.057 Base-Backbone interact. energy: -2.286 local terms energy: -117.354496 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -309.722437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.722437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618488 (E_RNA) where: Base-Base interactions energy: -211.105 where: short stacking energy: -85.827 Base-Backbone interact. energy: -1.175 local terms energy: -102.338278 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -309.087220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.448097 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.283 local terms energy: -103.057227 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -285.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.164893 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.248 local terms energy: -109.207226 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 33710494 moves confirmed later: 39151159 all moves confirmed: 72861653 percent of confirmed moves: 9.107707 current total energy: -465.373630 recalc. total energy: -465.373630 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 24951715 moves confirmed later: 27954574 all moves confirmed: 52906289 percent of confirmed moves: 6.613286 current total energy: -410.053334 recalc. total energy: -410.053334 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30405812 moves confirmed later: 34862175 all moves confirmed: 65267987 percent of confirmed moves: 8.158498 current total energy: -362.097565 recalc. total energy: -362.097565 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29351216 moves confirmed later: 33505507 all moves confirmed: 62856723 percent of confirmed moves: 7.857090 current total energy: -333.606868 recalc. total energy: -333.606868 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32813792 moves confirmed later: 37977133 all moves confirmed: 70790925 percent of confirmed moves: 8.848866 current total energy: -365.426049 recalc. total energy: -365.426049 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 34824998 moves confirmed later: 40601320 all moves confirmed: 75426318 percent of confirmed moves: 9.428290 current total energy: -274.919002 recalc. total energy: -274.919002 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 33313947 moves confirmed later: 38563378 all moves confirmed: 71877325 percent of confirmed moves: 8.984666 current total energy: -264.979595 recalc. total energy: -264.979595 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 34453202 moves confirmed later: 40103208 all moves confirmed: 74556410 percent of confirmed moves: 9.319551 current total energy: -249.798493 recalc. total energy: -249.798493 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30368928 moves confirmed later: 34803634 all moves confirmed: 65172562 percent of confirmed moves: 8.146570 current total energy: -240.331922 recalc. total energy: -240.331922 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 27664250 moves confirmed later: 31325619 all moves confirmed: 58989869 percent of confirmed moves: 7.373734 current total energy: -187.247424 recalc. total energy: -187.247424 out arg RESULTS//1/45FL_1C_5-ecec02c0_01 Time of doing 8000000 iterations: 6738.343 seconds