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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/del60-b9751ad1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/del60-b9751ad1/inputs/seq.fa: 1 curr_seq: _GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAGAGAGGAAGAGGGAUGGGCCGACGUGCCGCA 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................((((......))).)._ nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (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: 1 Temperature: 1.200000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.658149 (E_RNA) where: Base-Base interactions energy: -3.782 where: short stacking energy: -3.782 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 135.252 (S_DIST_RNA) chem. 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: -277.631261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.631261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.715059 (E_RNA) where: Base-Base interactions energy: -166.239 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.575 local terms energy: -110.900623 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -265.496256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.496256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.256234 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.123 local terms energy: -111.760927 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -240.146924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.146924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.311742 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.075 local terms energy: -101.386433 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -264.637191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.637191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.806481 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -96.689 Base-Backbone interact. energy: 0.599 local terms energy: -96.162505 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -214.993838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295437 (E_RNA) where: Base-Base interactions energy: -126.965 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.111 local terms energy: -92.219786 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -242.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.632009 (E_RNA) where: Base-Base interactions energy: -167.676 where: short stacking energy: -72.752 Base-Backbone interact. energy: -0.677 local terms energy: -74.279444 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -221.964422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.964422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.024605 (E_RNA) where: Base-Base interactions energy: -141.784 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.387 local terms energy: -79.853777 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -214.035365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.132681 (E_RNA) where: Base-Base interactions energy: -125.077 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.521 local terms energy: -92.534473 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -184.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.166151 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -51.277 Base-Backbone interact. energy: -0.209 local terms energy: -72.712390 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -224.401712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.401712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.571192 (E_RNA) where: Base-Base interactions energy: -141.951 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.576 local terms energy: -82.044153 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -300.023334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.023334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.255553 (E_RNA) where: Base-Base interactions energy: -179.324 where: short stacking energy: -105.823 Base-Backbone interact. energy: -1.506 local terms energy: -119.424930 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -290.424044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.424044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.042117 (E_RNA) where: Base-Base interactions energy: -176.048 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.300 local terms energy: -116.694854 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -23.113 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -290.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.355388 (E_RNA) where: Base-Base interactions energy: -175.618 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.704 local terms energy: -114.033359 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -262.459432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.459432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589257 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -79.316 Base-Backbone interact. energy: -1.540 local terms energy: -106.300460 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -232.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254308 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.154 local terms energy: -88.504234 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -246.218942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.218942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.255331 (E_RNA) where: Base-Base interactions energy: -152.610 where: short stacking energy: -80.541 Base-Backbone interact. energy: 0.370 local terms energy: -94.015516 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -257.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.511577 (E_RNA) where: Base-Base interactions energy: -157.617 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.143 local terms energy: -99.751855 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -207.362909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.362909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.038413 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.342 local terms energy: -86.141230 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -15.746 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -209.171524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.171524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.426158 (E_RNA) where: Base-Base interactions energy: -126.074 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.523 local terms energy: -82.829040 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -218.075430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.081165 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -55.609 Base-Backbone interact. energy: 0.147 local terms energy: -72.138181 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -307.592558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.592558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.654740 (E_RNA) where: Base-Base interactions energy: -189.784 where: short stacking energy: -112.275 Base-Backbone interact. energy: -1.936 local terms energy: -115.934499 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -27.446 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -294.159644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.159644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888921 (E_RNA) where: Base-Base interactions energy: -182.462 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.191 local terms energy: -115.236168 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -292.527749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.527749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.577133 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.245 local terms energy: -101.719262 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -271.971274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.971274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.971274 (E_RNA) where: Base-Base interactions energy: -163.798 where: short stacking energy: -85.938 Base-Backbone interact. energy: 0.627 local terms energy: -108.800173 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -255.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.334193 (E_RNA) where: Base-Base interactions energy: -157.830 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.229 local terms energy: -97.274766 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -245.496711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560092 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -68.227 Base-Backbone interact. energy: -1.238 local terms energy: -84.377269 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -225.987080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.987080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.987080 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -71.844 Base-Backbone interact. energy: 0.545 local terms energy: -80.941481 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -235.360823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.360823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.436387 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -76.193 Base-Backbone interact. energy: 0.619 local terms energy: -80.798806 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -206.232998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.232998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.677712 (E_RNA) where: Base-Base interactions energy: -115.758 where: short stacking energy: -68.434 Base-Backbone interact. energy: 1.243 local terms energy: -92.163248 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -13.606 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -194.646029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.646029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.251797 (E_RNA) where: Base-Base interactions energy: -127.127 where: short stacking energy: -46.763 Base-Backbone interact. energy: -1.262 local terms energy: -67.862744 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -6.130 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -298.274102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.274102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326865 (E_RNA) where: Base-Base interactions energy: -185.380 where: short stacking energy: -105.649 Base-Backbone interact. energy: -2.393 local terms energy: -110.553756 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -288.271939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.271939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.494448 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.147 local terms energy: -100.715189 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -22.390 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -275.141687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.231623 (E_RNA) where: Base-Base interactions energy: -169.167 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.501 local terms energy: -105.563626 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -20.011 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -271.430272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.430272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500340 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.138 local terms energy: -98.839471 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -273.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.921013 (E_RNA) where: Base-Base interactions energy: -175.362 where: short stacking energy: -76.766 Base-Backbone interact. energy: -1.308 local terms energy: -97.250852 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -269.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771517 (E_RNA) where: Base-Base interactions energy: -174.627 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.166 local terms energy: -94.978852 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -233.928492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.397529 (E_RNA) where: Base-Base interactions energy: -136.641 where: short stacking energy: -77.257 Base-Backbone interact. energy: 1.489 local terms energy: -99.245210 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -223.232056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.232056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.254488 (E_RNA) where: Base-Base interactions energy: -143.441 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.221 local terms energy: -79.592760 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -201.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.562770 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.650 local terms energy: -69.578725 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -209.843767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.843767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843767 (E_RNA) where: Base-Base interactions energy: -127.988 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.432 local terms energy: -81.423491 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -303.775202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.775202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.240622 (E_RNA) where: Base-Base interactions energy: -192.799 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.205 local terms energy: -113.237257 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -294.283246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.283246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.290643 (E_RNA) where: Base-Base interactions energy: -188.975 where: short stacking energy: -92.676 Base-Backbone interact. energy: -1.050 local terms energy: -104.266027 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -291.520584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520584 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -74.050 Base-Backbone interact. energy: -0.339 local terms energy: -98.373909 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -280.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704737 (E_RNA) where: Base-Base interactions energy: -177.104 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.785 local terms energy: -102.815963 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -273.500468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.652857 (E_RNA) where: Base-Base interactions energy: -175.088 where: short stacking energy: -76.523 Base-Backbone interact. energy: -1.271 local terms energy: -97.293699 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -265.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630006 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -81.125 Base-Backbone interact. energy: -1.342 local terms energy: -95.050974 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -247.057812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.057812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.057812 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.173 local terms energy: -96.543644 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -224.895309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.895309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.965938 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -66.047 Base-Backbone interact. energy: 1.292 local terms energy: -80.300916 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -208.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.730588 (E_RNA) where: Base-Base interactions energy: -119.858 where: short stacking energy: -64.500 Base-Backbone interact. energy: -1.329 local terms energy: -87.543624 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -201.850022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.850022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.004272 (E_RNA) where: Base-Base interactions energy: -114.133 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.550 local terms energy: -87.320797 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -10.020 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -316.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.635714 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.061 local terms energy: -118.585813 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -35.056 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -306.495964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.495964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.512455 (E_RNA) where: Base-Base interactions energy: -200.364 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.583 local terms energy: -105.565377 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -289.118938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.224232 (E_RNA) where: Base-Base interactions energy: -180.908 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.241 local terms energy: -108.075075 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -277.244431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.244431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.583195 (E_RNA) where: Base-Base interactions energy: -181.819 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.278 local terms energy: -95.486126 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.528 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -272.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059003 (E_RNA) where: Base-Base interactions energy: -169.141 where: short stacking energy: -76.093 Base-Backbone interact. energy: -1.278 local terms energy: -102.640143 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -269.380627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.411100 (E_RNA) where: Base-Base interactions energy: -175.905 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.512 local terms energy: -92.994990 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -250.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.018449 (E_RNA) where: Base-Base interactions energy: -149.231 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.178 local terms energy: -100.609472 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -244.197769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.198142 (E_RNA) where: Base-Base interactions energy: -156.813 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.170 local terms energy: -87.215525 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -203.821589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.627127 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.547 local terms energy: -82.691865 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -209.374174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.499972 (E_RNA) where: Base-Base interactions energy: -135.675 where: short stacking energy: -53.704 Base-Backbone interact. energy: 0.661 local terms energy: -74.485778 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -320.943769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943769 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.434 local terms energy: -109.224753 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -311.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.312862 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.310 local terms energy: -119.257488 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -296.256219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.256219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.256219 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.158 local terms energy: -106.978764 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -286.430256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.430256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.459196 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.162 local terms energy: -97.459351 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -290.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.126186 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -94.182 Base-Backbone interact. energy: -1.427 local terms energy: -98.331144 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -273.011707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.011707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028835 (E_RNA) where: Base-Base interactions energy: -166.953 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.132 local terms energy: -105.943795 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -256.238319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.238319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.276227 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.426 local terms energy: -101.402901 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -246.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.907986 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.977 local terms energy: -72.301787 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -0.468 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -245.526049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.526049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.569673 (E_RNA) where: Base-Base interactions energy: -150.677 where: short stacking energy: -72.731 Base-Backbone interact. energy: -0.344 local terms energy: -94.548594 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -213.639123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.639123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.733705 (E_RNA) where: Base-Base interactions energy: -146.401 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.337 local terms energy: -66.996165 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -326.039353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.039353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255016 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.372 local terms energy: -112.247073 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -288.874837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.874837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.171650 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.130 local terms energy: -99.233534 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -19.189 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -300.118024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.118024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.439259 (E_RNA) where: Base-Base interactions energy: -193.349 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.240 local terms energy: -106.850452 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -23.864 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -290.541395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.666959 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.253 local terms energy: -105.058290 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -266.723874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.723874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.723874 (E_RNA) where: Base-Base interactions energy: -163.244 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.598 local terms energy: -102.881252 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -280.551872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.551872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.653037 (E_RNA) where: Base-Base interactions energy: -179.872 where: short stacking energy: -98.008 Base-Backbone interact. energy: -1.748 local terms energy: -99.033267 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -257.268753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.268753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.283528 (E_RNA) where: Base-Base interactions energy: -160.896 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.439 local terms energy: -95.947887 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -262.423384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.423384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.430449 (E_RNA) where: Base-Base interactions energy: -182.010 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.376 local terms energy: -80.043699 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -229.916377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.916377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.973722 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.231 local terms energy: -82.594689 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -213.156517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.156517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480318 (E_RNA) where: Base-Base interactions energy: -130.000 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.185 local terms energy: -83.295080 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -312.383008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.339915 (E_RNA) where: Base-Base interactions energy: -191.715 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.003 local terms energy: -123.622787 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 2.957 (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: 10 Temperature: 0.950000 Total energy: -317.292995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.333681 (E_RNA) where: Base-Base interactions energy: -194.786 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.043 local terms energy: -122.505117 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -296.438564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.461816 (E_RNA) where: Base-Base interactions energy: -194.548 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.143 local terms energy: -101.770069 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -281.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.324538 (E_RNA) where: Base-Base interactions energy: -174.702 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.176 local terms energy: -106.446317 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -273.655351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.655351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655351 (E_RNA) where: Base-Base interactions energy: -173.815 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.484 local terms energy: -99.355640 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -251.460052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.481041 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -76.787 Base-Backbone interact. energy: -0.229 local terms energy: -102.764932 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -237.085580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.085580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.085580 (E_RNA) where: Base-Base interactions energy: -159.786 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.592 local terms energy: -76.708259 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -218.618902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.618902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.153971 (E_RNA) where: Base-Base interactions energy: -147.953 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.422 local terms energy: -70.779343 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -11.490 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -217.065738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.065738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075507 (E_RNA) where: Base-Base interactions energy: -127.616 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.608 local terms energy: -88.850865 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -231.207726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.526072 (E_RNA) where: Base-Base interactions energy: -140.310 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.189 local terms energy: -91.026780 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -321.609845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.609845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.046185 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.002 local terms energy: -119.505403 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -294.640157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.640157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.682222 (E_RNA) where: Base-Base interactions energy: -185.194 where: short stacking energy: -102.689 Base-Backbone interact. energy: -0.065 local terms energy: -109.422569 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -296.639487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.639487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.653227 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -96.097 Base-Backbone interact. energy: -1.038 local terms energy: -98.133036 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -296.682681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.682681 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.052 local terms energy: -91.541290 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -275.997851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.997851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.004623 (E_RNA) where: Base-Base interactions energy: -172.452 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.150 local terms energy: -103.402598 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -272.515582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.515582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.515582 (E_RNA) where: Base-Base interactions energy: -173.517 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.150 local terms energy: -98.848206 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -220.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.624181 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.231 local terms energy: -93.012870 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -221.771471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.894690 (E_RNA) where: Base-Base interactions energy: -138.309 where: short stacking energy: -71.944 Base-Backbone interact. energy: 0.500 local terms energy: -84.086036 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -217.483681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.483681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.713337 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.925 local terms energy: -85.608657 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -204.077673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.205175 (E_RNA) where: Base-Base interactions energy: -125.206 where: short stacking energy: -47.304 Base-Backbone interact. energy: -0.969 local terms energy: -78.029986 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -308.655212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.655212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.655212 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.161 local terms energy: -112.682676 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -289.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.077328 (E_RNA) where: Base-Base interactions energy: -180.508 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.801 local terms energy: -108.768405 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -296.021967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.021967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.155867 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.759 local terms energy: -93.441822 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -282.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.353136 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.276 local terms energy: -95.970139 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -276.155049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.155049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.187386 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -83.823 Base-Backbone interact. energy: -1.136 local terms energy: -89.555059 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -269.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.476458 (E_RNA) where: Base-Base interactions energy: -167.873 where: short stacking energy: -74.909 Base-Backbone interact. energy: 0.448 local terms energy: -102.051885 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -247.509836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.509836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.570928 (E_RNA) where: Base-Base interactions energy: -159.496 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.521 local terms energy: -87.554144 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -226.499154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.499154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558197 (E_RNA) where: Base-Base interactions energy: -131.481 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.635 local terms energy: -94.442304 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -206.860009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.860009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324401 (E_RNA) where: Base-Base interactions energy: -122.694 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.247 local terms energy: -84.383117 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -10.284 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -214.484950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.484950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.575241 (E_RNA) where: Base-Base interactions energy: -129.047 where: short stacking energy: -67.494 Base-Backbone interact. energy: -1.349 local terms energy: -84.179442 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -325.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475838 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.243 local terms energy: -118.636306 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -296.597262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.597262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.630166 (E_RNA) where: Base-Base interactions energy: -199.937 where: short stacking energy: -86.293 Base-Backbone interact. energy: 0.061 local terms energy: -96.754339 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -296.892033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.892033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.931286 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.168 local terms energy: -112.521590 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -307.776913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.826253 (E_RNA) where: Base-Base interactions energy: -209.429 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.387 local terms energy: -98.010201 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -280.031582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.031582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.059644 (E_RNA) where: Base-Base interactions energy: -181.579 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.635 local terms energy: -97.846092 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -272.347621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.347621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378332 (E_RNA) where: Base-Base interactions energy: -170.924 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.163 local terms energy: -101.292086 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -262.360190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.360190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360190 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -74.982 Base-Backbone interact. energy: 1.706 local terms energy: -97.422416 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -225.877095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331095 (E_RNA) where: Base-Base interactions energy: -133.777 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.133 local terms energy: -92.421016 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -212.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.768713 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -54.069 Base-Backbone interact. energy: -0.148 local terms energy: -78.076603 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -195.372984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.496224 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.959 local terms energy: -67.876825 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -4.554 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -340.718900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.718900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.729188 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.766 local terms energy: -119.666170 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -305.302669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.302669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.576263 (E_RNA) where: Base-Base interactions energy: -194.195 where: short stacking energy: -92.700 Base-Backbone interact. energy: -0.412 local terms energy: -110.968501 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -22.310 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -305.562292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.562292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.686738 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.792 local terms energy: -107.708732 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -275.638480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.638480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.638480 (E_RNA) where: Base-Base interactions energy: -173.749 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.035 local terms energy: -101.854961 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -277.003886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084337 (E_RNA) where: Base-Base interactions energy: -167.147 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.107 local terms energy: -109.829947 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -278.420816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576729 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.516 local terms energy: -94.511642 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -238.867790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.867790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914860 (E_RNA) where: Base-Base interactions energy: -141.295 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.280 local terms energy: -97.339629 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -228.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.486207 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.705 local terms energy: -80.166150 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -225.866578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.081613 (E_RNA) where: Base-Base interactions energy: -140.177 where: short stacking energy: -68.728 Base-Backbone interact. energy: 3.190 local terms energy: -89.094577 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -218.676463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.690480 (E_RNA) where: Base-Base interactions energy: -130.442 where: short stacking energy: -56.833 Base-Backbone interact. energy: 0.205 local terms energy: -88.453935 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -332.037650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.037650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203996 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -100.565 Base-Backbone interact. energy: -1.763 local terms energy: -113.856298 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -19.251 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -323.635847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640567 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.551 local terms energy: -115.289206 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -304.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367337 (E_RNA) where: Base-Base interactions energy: -198.940 where: short stacking energy: -100.476 Base-Backbone interact. energy: -1.659 local terms energy: -103.768596 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -287.641422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.697747 (E_RNA) where: Base-Base interactions energy: -180.124 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.005 local terms energy: -107.568211 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -253.794030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.794030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.985263 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.263 local terms energy: -95.383852 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -16.996 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -270.936775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.936775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.270253 (E_RNA) where: Base-Base interactions energy: -172.738 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.409 local terms energy: -98.122900 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -21.245 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -265.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.002153 (E_RNA) where: Base-Base interactions energy: -168.443 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.253 local terms energy: -97.306126 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -223.596425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.596425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.706730 (E_RNA) where: Base-Base interactions energy: -139.383 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.201 local terms energy: -84.122161 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -236.350315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.350315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.383555 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -60.128 Base-Backbone interact. energy: -1.263 local terms energy: -89.277888 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -217.030453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.030453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.123813 (E_RNA) where: Base-Base interactions energy: -134.027 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.128 local terms energy: -82.968789 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -328.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.835951 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.486 local terms energy: -118.182932 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -318.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787452 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.562 local terms energy: -100.621286 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -294.739333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.782836 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.312 local terms energy: -113.523158 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -301.913496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.913496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.002039 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.190 local terms energy: -116.523148 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -26.099 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -281.019248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.019248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.431418 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -97.810 Base-Backbone interact. energy: 0.182 local terms energy: -103.808039 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -21.481 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -253.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.108252 (E_RNA) where: Base-Base interactions energy: -152.260 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.760 local terms energy: -100.088148 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -258.576799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.702985 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.119 local terms energy: -97.656828 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -219.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.935457 (E_RNA) where: Base-Base interactions energy: -127.198 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.872 local terms energy: -91.865179 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -245.728643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.728643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974239 (E_RNA) where: Base-Base interactions energy: -159.724 where: short stacking energy: -65.657 Base-Backbone interact. energy: -1.219 local terms energy: -85.031152 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -216.273954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.273954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.311921 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.607 local terms energy: -81.348666 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -342.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448030 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.840 local terms energy: -118.536095 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -316.267247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.267247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.622152 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.756 local terms energy: -120.959567 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -292.931577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.931577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993662 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.310 local terms energy: -115.302586 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -302.300517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.300517 (E_RNA) where: Base-Base interactions energy: -187.352 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.459 local terms energy: -114.489627 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -292.774446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.774446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842261 (E_RNA) where: Base-Base interactions energy: -181.198 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.246 local terms energy: -111.398151 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -250.227221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.550651 (E_RNA) where: Base-Base interactions energy: -155.460 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.252 local terms energy: -94.839450 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -14.706 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -249.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.885591 (E_RNA) where: Base-Base interactions energy: -155.838 where: short stacking energy: -79.261 Base-Backbone interact. energy: -1.436 local terms energy: -92.611519 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -257.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.438280 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -67.401 Base-Backbone interact. energy: -0.424 local terms energy: -94.707012 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -216.175370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812514 (E_RNA) where: Base-Base interactions energy: -136.541 where: short stacking energy: -78.131 Base-Backbone interact. energy: 0.543 local terms energy: -80.813976 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -19.582 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -219.221219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.596569 (E_RNA) where: Base-Base interactions energy: -134.874 where: short stacking energy: -63.813 Base-Backbone interact. energy: -0.237 local terms energy: -84.485583 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -9.350 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -331.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.238628 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.235 local terms energy: -125.394278 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -310.574070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.574070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667555 (E_RNA) where: Base-Base interactions energy: -199.472 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.930 local terms energy: -110.264945 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -300.841803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.841803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.866576 (E_RNA) where: Base-Base interactions energy: -203.068 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.153 local terms energy: -97.646101 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -288.098055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.098055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.265488 (E_RNA) where: Base-Base interactions energy: -172.658 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.019 local terms energy: -115.589323 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -268.774693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.774693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.848639 (E_RNA) where: Base-Base interactions energy: -163.410 where: short stacking energy: -96.361 Base-Backbone interact. energy: 0.026 local terms energy: -105.464556 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -275.504102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.504102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.521291 (E_RNA) where: Base-Base interactions energy: -182.991 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.093 local terms energy: -92.437714 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -246.856917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.856917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902198 (E_RNA) where: Base-Base interactions energy: -152.513 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.464 local terms energy: -93.924514 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -245.109149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.109149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.414741 (E_RNA) where: Base-Base interactions energy: -155.055 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.196 local terms energy: -90.163970 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -224.177969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.177969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.259143 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -65.395 Base-Backbone interact. energy: -2.266 local terms energy: -84.580611 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -191.778537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.778537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.512011 (E_RNA) where: Base-Base interactions energy: -110.983 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.413 local terms energy: -81.116245 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -327.991483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.991483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002519 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.706 local terms energy: -115.983671 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -308.812323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.812323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.862516 (E_RNA) where: Base-Base interactions energy: -190.664 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.379 local terms energy: -117.819207 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -20.773 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: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -292.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483450 (E_RNA) where: Base-Base interactions energy: -182.534 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.125 local terms energy: -109.824340 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -277.509722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.509722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.616830 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.034 local terms energy: -111.494377 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -255.996989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.996989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.019892 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -74.939 Base-Backbone interact. energy: 0.698 local terms energy: -98.611318 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -273.172718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.786487 (E_RNA) where: Base-Base interactions energy: -176.287 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.788 local terms energy: -96.711068 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -261.130473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.130473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.130473 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.128 local terms energy: -94.993880 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -240.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.010646 (E_RNA) where: Base-Base interactions energy: -149.613 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.149 local terms energy: -90.248690 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -246.010806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.054890 (E_RNA) where: Base-Base interactions energy: -164.384 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.245 local terms energy: -81.425850 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -218.832078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.926193 (E_RNA) where: Base-Base interactions energy: -129.807 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.380 local terms energy: -88.740050 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -314.994242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.994242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276929 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.198 local terms energy: -109.448845 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -22.267 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: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -309.665607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.665607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796723 (E_RNA) where: Base-Base interactions energy: -200.685 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.220 local terms energy: -108.891779 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -295.965785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.965785 (E_RNA) where: Base-Base interactions energy: -182.229 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.235 local terms energy: -113.502140 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -280.581220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.581220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.629361 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.344 local terms energy: -112.947362 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -283.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893534 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.213 local terms energy: -89.862139 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -256.654271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.677954 (E_RNA) where: Base-Base interactions energy: -171.683 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.523 local terms energy: -84.471372 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -266.363718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.363718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364359 (E_RNA) where: Base-Base interactions energy: -172.862 where: short stacking energy: -78.092 Base-Backbone interact. energy: 0.576 local terms energy: -94.079017 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -231.152986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.152986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.233971 (E_RNA) where: Base-Base interactions energy: -136.618 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.233 local terms energy: -94.382519 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -221.316990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.316990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.381433 (E_RNA) where: Base-Base interactions energy: -141.324 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.505 local terms energy: -79.552455 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -200.257392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.257392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.309047 (E_RNA) where: Base-Base interactions energy: -123.702 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.400 local terms energy: -76.207540 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -336.047490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.176762 (E_RNA) where: Base-Base interactions energy: -213.543 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.563 local terms energy: -122.071527 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -31.394 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -315.785612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.867340 (E_RNA) where: Base-Base interactions energy: -200.414 where: short stacking energy: -84.619 Base-Backbone interact. energy: -1.753 local terms energy: -113.700655 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -275.717236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.717236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.768639 (E_RNA) where: Base-Base interactions energy: -168.260 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.435 local terms energy: -107.073891 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -288.893454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.933760 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.957 local terms energy: -109.024200 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -283.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.692331 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.171 local terms energy: -100.457899 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -271.896102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.950866 (E_RNA) where: Base-Base interactions energy: -158.683 where: short stacking energy: -68.681 Base-Backbone interact. energy: -1.569 local terms energy: -111.698748 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -248.519691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.519691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766652 (E_RNA) where: Base-Base interactions energy: -155.323 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.107 local terms energy: -93.336079 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -258.978641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.978641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271771 (E_RNA) where: Base-Base interactions energy: -162.526 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.219 local terms energy: -96.527557 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -17.092 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -217.994223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.994223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.129620 (E_RNA) where: Base-Base interactions energy: -139.381 where: short stacking energy: -50.869 Base-Backbone interact. energy: -1.921 local terms energy: -76.827405 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -209.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124088 (E_RNA) where: Base-Base interactions energy: -130.488 where: short stacking energy: -60.002 Base-Backbone interact. energy: 0.028 local terms energy: -78.664048 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -334.546314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.721116 (E_RNA) where: Base-Base interactions energy: -212.739 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.267 local terms energy: -121.714940 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -310.750289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.750289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813591 (E_RNA) where: Base-Base interactions energy: -199.788 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.875 local terms energy: -110.150166 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -296.401771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749868 (E_RNA) where: Base-Base interactions energy: -186.840 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.232 local terms energy: -109.677333 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -284.147786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.147786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.201461 (E_RNA) where: Base-Base interactions energy: -163.050 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.132 local terms energy: -121.019149 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -288.490859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.518840 (E_RNA) where: Base-Base interactions energy: -194.450 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.225 local terms energy: -93.843957 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -287.392067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.392067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435003 (E_RNA) where: Base-Base interactions energy: -191.298 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.768 local terms energy: -95.369726 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -261.323669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.323669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327495 (E_RNA) where: Base-Base interactions energy: -168.803 where: short stacking energy: -71.567 Base-Backbone interact. energy: 1.835 local terms energy: -94.359608 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -240.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.568704 (E_RNA) where: Base-Base interactions energy: -146.733 where: short stacking energy: -65.819 Base-Backbone interact. energy: 0.428 local terms energy: -94.264404 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -204.285616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.285616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.453107 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -54.750 Base-Backbone interact. energy: 0.395 local terms energy: -81.918562 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -208.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.087774 (E_RNA) where: Base-Base interactions energy: -133.903 where: short stacking energy: -59.598 Base-Backbone interact. energy: -0.924 local terms energy: -74.261335 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -320.352821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.352821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671089 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.057 local terms energy: -114.657845 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -303.453179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.453179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633324 (E_RNA) where: Base-Base interactions energy: -203.998 where: short stacking energy: -99.521 Base-Backbone interact. energy: 1.354 local terms energy: -100.988875 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -293.203398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.203398 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -91.980 Base-Backbone interact. energy: -0.347 local terms energy: -108.502429 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -291.269843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.408748 (E_RNA) where: Base-Base interactions energy: -180.416 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.598 local terms energy: -110.394758 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -272.005943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.005943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.103790 (E_RNA) where: Base-Base interactions energy: -178.455 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.176 local terms energy: -93.472852 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -269.988236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.051187 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.100 local terms energy: -107.480608 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -277.292506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.292506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.499027 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -90.777 Base-Backbone interact. energy: -0.082 local terms energy: -94.424103 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -243.706725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.706725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.743160 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.194 local terms energy: -80.876659 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -225.311120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.311120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428326 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.351 local terms energy: -86.196766 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -206.846161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.846161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.964687 (E_RNA) where: Base-Base interactions energy: -135.562 where: short stacking energy: -53.415 Base-Backbone interact. energy: 0.421 local terms energy: -71.823381 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -328.304967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.324291 (E_RNA) where: Base-Base interactions energy: -210.455 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.691 local terms energy: -117.178091 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -315.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.327856 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.461 local terms energy: -106.770124 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -321.820912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.820912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.886701 (E_RNA) where: Base-Base interactions energy: -209.300 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.121 local terms energy: -112.466276 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -283.422899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.434617 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.418 local terms energy: -94.521351 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -281.713673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.713673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.798078 (E_RNA) where: Base-Base interactions energy: -179.780 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.003 local terms energy: -102.014633 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -255.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.247116 (E_RNA) where: Base-Base interactions energy: -159.929 where: short stacking energy: -89.189 Base-Backbone interact. energy: 0.342 local terms energy: -95.659929 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -275.290727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.290727 (E_RNA) where: Base-Base interactions energy: -170.061 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.283 local terms energy: -104.947217 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -241.761590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.794080 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.168 local terms energy: -81.740516 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -241.492909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.492909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.582787 (E_RNA) where: Base-Base interactions energy: -156.271 where: short stacking energy: -54.456 Base-Backbone interact. energy: 1.083 local terms energy: -86.394852 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -211.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.143590 (E_RNA) where: Base-Base interactions energy: -127.931 where: short stacking energy: -59.520 Base-Backbone interact. energy: 1.475 local terms energy: -84.687569 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -321.841792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.841792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039607 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.339 local terms energy: -113.791428 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -22.516 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -315.347868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.347868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.362637 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -109.920 Base-Backbone interact. energy: -1.061 local terms energy: -103.544370 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -302.970445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.023338 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.816 local terms energy: -112.610419 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -29.160 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -287.708363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.708363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808124 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -86.891 Base-Backbone interact. energy: -1.093 local terms energy: -92.697484 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -267.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.044542 (E_RNA) where: Base-Base interactions energy: -169.712 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.586 local terms energy: -97.746864 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -290.022304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.022304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.222809 (E_RNA) where: Base-Base interactions energy: -182.255 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.751 local terms energy: -107.217022 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -237.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.945424 (E_RNA) where: Base-Base interactions energy: -162.093 where: short stacking energy: -71.132 Base-Backbone interact. energy: 0.747 local terms energy: -76.599168 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -240.348407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.370308 (E_RNA) where: Base-Base interactions energy: -154.325 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.810 local terms energy: -85.235261 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -232.860789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.049974 (E_RNA) where: Base-Base interactions energy: -137.929 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.188 local terms energy: -94.933327 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -198.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.560210 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.955 local terms energy: -55.984241 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -341.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.051641 (E_RNA) where: Base-Base interactions energy: -220.183 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.156 local terms energy: -121.712662 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -309.718029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.718029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.718029 (E_RNA) where: Base-Base interactions energy: -197.623 where: short stacking energy: -97.664 Base-Backbone interact. energy: 0.055 local terms energy: -112.150352 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -297.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075083 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -88.946 Base-Backbone interact. energy: -1.045 local terms energy: -107.017084 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -317.796121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.796121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838500 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.993 local terms energy: -114.535123 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -286.637693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.637693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778456 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.187 local terms energy: -112.042171 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -276.756634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.756634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.175197 (E_RNA) where: Base-Base interactions energy: -179.803 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.798 local terms energy: -96.574551 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -245.447049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.447049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524376 (E_RNA) where: Base-Base interactions energy: -155.376 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.086 local terms energy: -90.063243 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -221.099183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.099183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.099183 (E_RNA) where: Base-Base interactions energy: -124.469 where: short stacking energy: -63.540 Base-Backbone interact. energy: -0.268 local terms energy: -96.362459 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -222.453439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.908345 (E_RNA) where: Base-Base interactions energy: -148.712 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.436 local terms energy: -73.760658 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -220.012962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.012962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.169392 (E_RNA) where: Base-Base interactions energy: -128.105 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.179 local terms energy: -91.885640 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -316.942817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.942817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982412 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.392 local terms energy: -112.061156 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -303.735280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.735280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.897248 (E_RNA) where: Base-Base interactions energy: -191.796 where: short stacking energy: -93.498 Base-Backbone interact. energy: 0.249 local terms energy: -112.350101 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -293.839073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933248 (E_RNA) where: Base-Base interactions energy: -182.665 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.148 local terms energy: -111.120654 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -299.065382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103523 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.316 local terms energy: -110.878542 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -286.015763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.015763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215584 (E_RNA) where: Base-Base interactions energy: -192.227 where: short stacking energy: -91.582 Base-Backbone interact. energy: -1.160 local terms energy: -92.827773 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -270.418143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.458740 (E_RNA) where: Base-Base interactions energy: -171.885 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.117 local terms energy: -98.456266 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -279.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464428 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.458 local terms energy: -88.517768 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -232.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.528206 (E_RNA) where: Base-Base interactions energy: -142.842 where: short stacking energy: -57.533 Base-Backbone interact. energy: -0.131 local terms energy: -89.555005 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -222.879481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.522110 (E_RNA) where: Base-Base interactions energy: -131.119 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.430 local terms energy: -91.973035 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -214.284519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.302056 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -65.830 Base-Backbone interact. energy: 0.766 local terms energy: -78.177614 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -323.427175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.427175 (E_RNA) where: Base-Base interactions energy: -209.515 where: short stacking energy: -98.531 Base-Backbone interact. energy: 0.199 local terms energy: -114.110981 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -310.749379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.749379 (E_RNA) where: Base-Base interactions energy: -190.940 where: short stacking energy: -104.130 Base-Backbone interact. energy: -1.385 local terms energy: -118.424474 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -283.170304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.170304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217259 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -90.575 Base-Backbone interact. energy: 1.979 local terms energy: -112.290190 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -20.585 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -284.386533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.386533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.386533 (E_RNA) where: Base-Base interactions energy: -183.351 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.825 local terms energy: -100.211203 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -274.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.965687 (E_RNA) where: Base-Base interactions energy: -169.329 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.346 local terms energy: -105.289902 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -272.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.165073 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.590 local terms energy: -93.515372 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -247.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.437585 (E_RNA) where: Base-Base interactions energy: -165.760 where: short stacking energy: -72.913 Base-Backbone interact. energy: -0.206 local terms energy: -81.471887 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -255.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.317522 (E_RNA) where: Base-Base interactions energy: -163.423 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.594 local terms energy: -91.301123 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -199.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017231 (E_RNA) where: Base-Base interactions energy: -109.682 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.878 local terms energy: -90.456880 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -10.351 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: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -208.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.483407 (E_RNA) where: Base-Base interactions energy: -129.307 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.790 local terms energy: -78.386797 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -326.696834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.706749 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -96.568 Base-Backbone interact. energy: -1.423 local terms energy: -117.195917 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -312.391087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.391087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.395112 (E_RNA) where: Base-Base interactions energy: -193.371 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.138 local terms energy: -118.886356 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -296.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.631893 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.254 local terms energy: -101.265694 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -286.867299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.867299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966902 (E_RNA) where: Base-Base interactions energy: -171.758 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.229 local terms energy: -114.979374 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -308.916226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.968665 (E_RNA) where: Base-Base interactions energy: -186.720 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.554 local terms energy: -121.694269 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -299.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852205 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -93.306 Base-Backbone interact. energy: 1.541 local terms energy: -104.399675 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -254.228209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.228209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442710 (E_RNA) where: Base-Base interactions energy: -163.900 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.512 local terms energy: -90.029969 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -220.516269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.516269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944841 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -55.320 Base-Backbone interact. energy: -0.077 local terms energy: -79.050084 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -226.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.278598 (E_RNA) where: Base-Base interactions energy: -145.257 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.652 local terms energy: -80.369535 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -193.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570864 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -65.386 Base-Backbone interact. energy: -0.150 local terms energy: -78.274373 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -326.576993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.576993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622950 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.604 local terms energy: -110.590942 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -320.176357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.208254 (E_RNA) where: Base-Base interactions energy: -201.316 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.180 local terms energy: -118.712169 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -306.018205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.018205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.037565 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.900 local terms energy: -114.112468 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -283.403536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.490476 (E_RNA) where: Base-Base interactions energy: -177.939 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.920 local terms energy: -104.631184 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -293.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.888391 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.980 local terms energy: -104.048637 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -276.357136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.357136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.373632 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -85.595 Base-Backbone interact. energy: -0.925 local terms energy: -94.826319 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -257.775567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.775567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.843500 (E_RNA) where: Base-Base interactions energy: -171.553 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.466 local terms energy: -85.824986 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -248.034105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.034105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.160086 (E_RNA) where: Base-Base interactions energy: -151.374 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.188 local terms energy: -96.597277 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -204.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367658 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -69.563 Base-Backbone interact. energy: 0.883 local terms energy: -84.788512 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -226.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.799776 (E_RNA) where: Base-Base interactions energy: -140.568 where: short stacking energy: -66.195 Base-Backbone interact. energy: 0.721 local terms energy: -86.952551 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -11.085 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -340.136887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.192705 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.220 local terms energy: -109.610788 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -304.406142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.406142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.523850 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.422 local terms energy: -109.640708 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -295.357375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.357375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.445997 (E_RNA) where: Base-Base interactions energy: -183.285 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.891 local terms energy: -111.270391 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -297.039210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.065482 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -101.011 Base-Backbone interact. energy: 0.120 local terms energy: -111.049086 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -264.808274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.870748 (E_RNA) where: Base-Base interactions energy: -176.345 where: short stacking energy: -96.007 Base-Backbone interact. energy: -0.284 local terms energy: -88.241666 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -263.364236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.364236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402608 (E_RNA) where: Base-Base interactions energy: -165.738 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.678 local terms energy: -96.986121 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -24.708 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -251.825219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.825219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825219 (E_RNA) where: Base-Base interactions energy: -169.685 where: short stacking energy: -67.333 Base-Backbone interact. energy: -1.188 local terms energy: -80.951758 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.250000 Total energy: -225.523994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.523994 (E_RNA) where: Base-Base interactions energy: -138.351 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.203 local terms energy: -86.970611 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -208.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.458697 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.614 local terms energy: -83.389838 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -220.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.743695 (E_RNA) where: Base-Base interactions energy: -144.842 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.921 local terms energy: -74.980730 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -346.487239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.487239 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.554 local terms energy: -121.154773 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -323.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.088075 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.071 local terms energy: -117.660051 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -308.191286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.277786 (E_RNA) where: Base-Base interactions energy: -189.779 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.377 local terms energy: -118.121458 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -288.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.376706 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.104 local terms energy: -116.576845 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -287.481225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.929693 (E_RNA) where: Base-Base interactions energy: -187.349 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.175 local terms energy: -100.405077 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.989 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -261.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.298687 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.434 local terms energy: -106.065169 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -243.880381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.880381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.206950 (E_RNA) where: Base-Base interactions energy: -149.285 where: short stacking energy: -59.028 Base-Backbone interact. energy: -0.567 local terms energy: -94.355176 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -9.280 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -214.562439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.775493 (E_RNA) where: Base-Base interactions energy: -126.349 where: short stacking energy: -61.250 Base-Backbone interact. energy: 0.262 local terms energy: -88.688060 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -211.466483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.556167 (E_RNA) where: Base-Base interactions energy: -111.560 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.213 local terms energy: -99.782497 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -214.799816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974629 (E_RNA) where: Base-Base interactions energy: -137.218 where: short stacking energy: -79.341 Base-Backbone interact. energy: -1.044 local terms energy: -76.712622 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -347.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.492737 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.514 local terms energy: -117.534983 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -324.486904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.631477 (E_RNA) where: Base-Base interactions energy: -204.856 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.059 local terms energy: -119.716274 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -291.673447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.673447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692639 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -109.669 Base-Backbone interact. energy: 0.363 local terms energy: -106.623460 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -290.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081498 (E_RNA) where: Base-Base interactions energy: -190.453 where: short stacking energy: -89.701 Base-Backbone interact. energy: -0.656 local terms energy: -98.972052 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -282.536443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630271 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.490 local terms energy: -102.990186 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -269.024904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.024904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.050174 (E_RNA) where: Base-Base interactions energy: -169.342 where: short stacking energy: -83.421 Base-Backbone interact. energy: 1.586 local terms energy: -101.294216 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -255.850607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.850607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.907616 (E_RNA) where: Base-Base interactions energy: -161.189 where: short stacking energy: -63.836 Base-Backbone interact. energy: -1.242 local terms energy: -93.477486 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -230.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.852428 (E_RNA) where: Base-Base interactions energy: -131.610 where: short stacking energy: -58.109 Base-Backbone interact. energy: 0.573 local terms energy: -99.815321 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -219.645630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.650981 (E_RNA) where: Base-Base interactions energy: -130.979 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.264 local terms energy: -88.408121 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -205.929610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.467305 (E_RNA) where: Base-Base interactions energy: -114.484 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.879 local terms energy: -91.104345 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -18.580 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -342.961023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052346 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.098 local terms energy: -120.937539 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -313.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797062 (E_RNA) where: Base-Base interactions energy: -205.347 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.740 local terms energy: -107.709972 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -305.019689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.019689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.108693 (E_RNA) where: Base-Base interactions energy: -194.245 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.359 local terms energy: -110.504858 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -283.859037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.859037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.859037 (E_RNA) where: Base-Base interactions energy: -178.459 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.181 local terms energy: -105.218988 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -282.372806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.372806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675038 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.554 local terms energy: -91.376009 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -283.648740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.648740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.651256 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.547 local terms energy: -96.717562 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -250.476985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608786 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.780 local terms energy: -95.141209 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -14.536 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -228.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.620889 (E_RNA) where: Base-Base interactions energy: -135.036 where: short stacking energy: -70.554 Base-Backbone interact. energy: -1.003 local terms energy: -92.581848 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -222.692407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.808738 (E_RNA) where: Base-Base interactions energy: -131.947 where: short stacking energy: -85.223 Base-Backbone interact. energy: 0.549 local terms energy: -91.411328 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -188.013194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.684959 (E_RNA) where: Base-Base interactions energy: -103.271 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.155 local terms energy: -85.259003 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -8.410 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -336.448349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.476500 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.047 local terms energy: -117.886968 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -317.977072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.977072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147532 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.036 local terms energy: -106.624814 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -28.175 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -321.278920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.278920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.333856 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.137 local terms energy: -113.632981 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -286.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139365 (E_RNA) where: Base-Base interactions energy: -187.990 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.220 local terms energy: -97.929920 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -273.257239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.257239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616754 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.050 local terms energy: -100.319328 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -264.104335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.229209 (E_RNA) where: Base-Base interactions energy: -167.238 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.743 local terms energy: -96.248326 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -240.423810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.423810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.443154 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.513 local terms energy: -90.247535 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -216.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.495087 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -68.932 Base-Backbone interact. energy: 0.585 local terms energy: -82.808624 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -12.446 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: 35 Temperature: 1.300000 Total energy: -229.736773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.736773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106842 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -70.494 Base-Backbone interact. energy: -0.352 local terms energy: -87.726315 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.331 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -197.028694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.028694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152297 (E_RNA) where: Base-Base interactions energy: -122.360 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.494 local terms energy: -74.298313 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -331.562861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.562861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.749462 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.003 local terms energy: -125.223274 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -320.609270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.656255 (E_RNA) where: Base-Base interactions energy: -210.808 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.259 local terms energy: -109.589455 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -312.197627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323200 (E_RNA) where: Base-Base interactions energy: -196.945 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.499 local terms energy: -114.879337 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -285.850195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.850195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.859981 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.016 local terms energy: -89.395273 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -262.600347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.600347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.644636 (E_RNA) where: Base-Base interactions energy: -163.511 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.367 local terms energy: -98.766413 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -253.173885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.173885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.293365 (E_RNA) where: Base-Base interactions energy: -159.649 where: short stacking energy: -78.565 Base-Backbone interact. energy: 0.031 local terms energy: -93.675350 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -220.145580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.490664 (E_RNA) where: Base-Base interactions energy: -128.431 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.013 local terms energy: -97.046996 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 5.345 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -225.279452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.279452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.439277 (E_RNA) where: Base-Base interactions energy: -130.592 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.150 local terms energy: -94.696746 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -241.919620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.997660 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.222 local terms energy: -90.681568 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -222.604829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.727473 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -68.264 Base-Backbone interact. energy: -0.252 local terms energy: -77.041820 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -13.059 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -329.577240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.577240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.579875 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -126.237 Base-Backbone interact. energy: -0.073 local terms energy: -116.668495 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -319.828606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.833325 (E_RNA) where: Base-Base interactions energy: -205.938 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.205 local terms energy: -113.690409 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -320.986579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.986579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.099227 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.063 local terms energy: -118.675992 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -300.179955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.179955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.230018 (E_RNA) where: Base-Base interactions energy: -194.204 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.355 local terms energy: -105.670262 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -273.524781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.584689 (E_RNA) where: Base-Base interactions energy: -172.338 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.194 local terms energy: -101.053021 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -260.936607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.121364 (E_RNA) where: Base-Base interactions energy: -169.034 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.345 local terms energy: -91.743019 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -212.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.577145 (E_RNA) where: Base-Base interactions energy: -129.483 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.367 local terms energy: -82.726990 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -233.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.397163 (E_RNA) where: Base-Base interactions energy: -150.127 where: short stacking energy: -52.356 Base-Backbone interact. energy: 0.095 local terms energy: -83.365638 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -214.595360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.676957 (E_RNA) where: Base-Base interactions energy: -125.014 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.322 local terms energy: -89.340701 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -201.659372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.659372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666758 (E_RNA) where: Base-Base interactions energy: -123.839 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.808 local terms energy: -77.019765 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -333.505879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.505879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.564236 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.131 local terms energy: -121.500648 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -30.691 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -322.333477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.333477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.334283 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.222 local terms energy: -110.347517 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -305.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.312531 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -103.503 Base-Backbone interact. energy: -1.592 local terms energy: -101.983718 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -290.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.087715 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.823 local terms energy: -100.374270 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -293.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.803265 (E_RNA) where: Base-Base interactions energy: -194.510 where: short stacking energy: -94.011 Base-Backbone interact. energy: -1.022 local terms energy: -98.271413 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -251.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.455382 (E_RNA) where: Base-Base interactions energy: -153.719 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.240 local terms energy: -97.496295 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -216.204727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.204727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222405 (E_RNA) where: Base-Base interactions energy: -144.306 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.353 local terms energy: -71.563355 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -205.360859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.399600 (E_RNA) where: Base-Base interactions energy: -119.694 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.460 local terms energy: -85.244791 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -226.989036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.989036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.014803 (E_RNA) where: Base-Base interactions energy: -133.072 where: short stacking energy: -59.113 Base-Backbone interact. energy: -1.026 local terms energy: -92.916512 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -217.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.570562 (E_RNA) where: Base-Base interactions energy: -137.201 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.182 local terms energy: -80.187120 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -330.735124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.801630 (E_RNA) where: Base-Base interactions energy: -204.269 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.002 local terms energy: -126.530507 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -37.245 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: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -307.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.774553 (E_RNA) where: Base-Base interactions energy: -190.884 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.251 local terms energy: -116.638924 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -310.925750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.047045 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.479 local terms energy: -111.920416 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -306.423149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.423149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.442408 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.449 local terms energy: -113.879136 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -277.660280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.660280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.715166 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.567 local terms energy: -99.166403 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -257.191366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.191366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.251505 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.131 local terms energy: -91.528831 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -235.742764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.780407 (E_RNA) where: Base-Base interactions energy: -141.753 where: short stacking energy: -70.492 Base-Backbone interact. energy: 0.020 local terms energy: -94.047239 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -232.393578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.431075 (E_RNA) where: Base-Base interactions energy: -154.954 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.221 local terms energy: -77.256433 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -12.532 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -195.580084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.580084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580084 (E_RNA) where: Base-Base interactions energy: -117.013 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.403 local terms energy: -78.163512 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -196.250878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.250878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.267731 (E_RNA) where: Base-Base interactions energy: -120.999 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.079 local terms energy: -75.190246 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -325.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774640 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.130 local terms energy: -124.891858 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -323.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435450 (E_RNA) where: Base-Base interactions energy: -198.936 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.002 local terms energy: -124.497263 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -29.303 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -315.875570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.875570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.875570 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.336 local terms energy: -110.260314 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -278.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.675408 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.738 local terms energy: -104.041265 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -284.287460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.287460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.287460 (E_RNA) where: Base-Base interactions energy: -177.889 where: short stacking energy: -85.514 Base-Backbone interact. energy: -1.303 local terms energy: -105.095666 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -265.223404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.223404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269205 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.091 local terms energy: -103.403876 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -262.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.043143 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.124 local terms energy: -95.520570 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -224.331607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.347549 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.229 local terms energy: -76.160095 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -7.123 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -216.831522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717866 (E_RNA) where: Base-Base interactions energy: -121.403 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.138 local terms energy: -97.176660 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -18.189 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -188.028839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.028839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.069368 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.153 local terms energy: -79.289767 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -330.728315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916743 (E_RNA) where: Base-Base interactions energy: -217.539 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.062 local terms energy: -113.315674 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -305.943854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947731 (E_RNA) where: Base-Base interactions energy: -209.088 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.153 local terms energy: -96.706895 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -309.001553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.001553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.174338 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.010 local terms energy: -116.923862 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -293.473304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.473304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.473304 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.821 local terms energy: -97.256125 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -267.143885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.143885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.188981 (E_RNA) where: Base-Base interactions energy: -168.142 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.292 local terms energy: -98.755131 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -248.429986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.429986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429986 (E_RNA) where: Base-Base interactions energy: -149.828 where: short stacking energy: -76.928 Base-Backbone interact. energy: -0.310 local terms energy: -98.291904 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -254.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.161405 (E_RNA) where: Base-Base interactions energy: -160.481 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.150 local terms energy: -93.530510 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -240.503407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.503407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.635663 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -76.261 Base-Backbone interact. energy: 1.941 local terms energy: -94.936171 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -203.060859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.060859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.180452 (E_RNA) where: Base-Base interactions energy: -116.684 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.453 local terms energy: -86.043876 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -236.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099348 (E_RNA) where: Base-Base interactions energy: -156.190 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.100 local terms energy: -79.809670 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -331.834975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850509 (E_RNA) where: Base-Base interactions energy: -215.379 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.529 local terms energy: -115.942875 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -23.046 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -311.658737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.658737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.677323 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.537 local terms energy: -121.910673 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -286.089794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.089794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.091264 (E_RNA) where: Base-Base interactions energy: -166.605 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.103 local terms energy: -119.383415 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -259.857933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.857933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.953914 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.236 local terms energy: -88.147150 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -261.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068796 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.141 local terms energy: -116.737886 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -259.496303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.496303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.532736 (E_RNA) where: Base-Base interactions energy: -171.118 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.076 local terms energy: -88.337950 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -235.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.767195 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.816 local terms energy: -90.401843 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -227.859267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.874889 (E_RNA) where: Base-Base interactions energy: -139.619 where: short stacking energy: -63.919 Base-Backbone interact. energy: -1.633 local terms energy: -86.623132 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -240.303965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.303965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303965 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.825 local terms energy: -73.458618 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -215.644478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.754947 (E_RNA) where: Base-Base interactions energy: -129.307 where: short stacking energy: -66.844 Base-Backbone interact. energy: -1.057 local terms energy: -85.391335 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -344.887636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.887636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151442 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.052 local terms energy: -127.278926 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -33.803 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: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -304.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.724715 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.250 local terms energy: -105.080327 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -298.415852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.415852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.422102 (E_RNA) where: Base-Base interactions energy: -187.651 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.251 local terms energy: -110.520107 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -261.798883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.841120 (E_RNA) where: Base-Base interactions energy: -169.565 where: short stacking energy: -72.504 Base-Backbone interact. energy: -1.564 local terms energy: -90.712681 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -232.804648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.804648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400951 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.383 local terms energy: -89.670323 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 4.596 (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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -266.372469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.372469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.625887 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.121 local terms energy: -89.907755 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -21.596 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -223.962434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039461 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.138 local terms energy: -93.137422 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -245.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883434 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -76.002 Base-Backbone interact. energy: 0.972 local terms energy: -97.434067 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -229.929726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.064445 (E_RNA) where: Base-Base interactions energy: -143.100 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.223 local terms energy: -86.741458 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -215.982359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.982359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.445310 (E_RNA) where: Base-Base interactions energy: -130.305 where: short stacking energy: -58.194 Base-Backbone interact. energy: 0.955 local terms energy: -87.095769 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -343.299675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.299675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.417629 (E_RNA) where: Base-Base interactions energy: -214.481 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.624 local terms energy: -128.313481 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -318.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.792740 (E_RNA) where: Base-Base interactions energy: -196.068 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.033 local terms energy: -122.691813 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -321.544946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549693 (E_RNA) where: Base-Base interactions energy: -199.439 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.221 local terms energy: -121.889178 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -285.195378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.195378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.290476 (E_RNA) where: Base-Base interactions energy: -182.298 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.249 local terms energy: -102.743672 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -279.620519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.620519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.668513 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -99.968 Base-Backbone interact. energy: -0.619 local terms energy: -99.095549 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -260.249835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.249835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.366330 (E_RNA) where: Base-Base interactions energy: -152.708 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.725 local terms energy: -106.932982 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -239.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.799856 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.433 local terms energy: -97.342063 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -219.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.451398 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.589 local terms energy: -78.338821 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -225.372701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.372701 (E_RNA) where: Base-Base interactions energy: -133.624 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.382 local terms energy: -91.367363 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -183.551445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.551445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.848996 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -56.109 Base-Backbone interact. energy: -1.671 local terms energy: -64.260191 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -328.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373496 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.585 local terms energy: -119.496369 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -332.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.952800 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.092 local terms energy: -131.414074 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -311.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.931935 (E_RNA) where: Base-Base interactions energy: -190.375 where: short stacking energy: -117.576 Base-Backbone interact. energy: -1.393 local terms energy: -120.164503 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -297.170234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.170234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.170234 (E_RNA) where: Base-Base interactions energy: -186.938 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.100 local terms energy: -110.132975 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -283.356728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.356728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384300 (E_RNA) where: Base-Base interactions energy: -189.574 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.580 local terms energy: -93.229984 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -263.756553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827958 (E_RNA) where: Base-Base interactions energy: -162.368 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.214 local terms energy: -101.245734 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -238.576145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.576145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.599483 (E_RNA) where: Base-Base interactions energy: -153.061 where: short stacking energy: -76.396 Base-Backbone interact. energy: 0.047 local terms energy: -85.584947 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -229.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.133230 (E_RNA) where: Base-Base interactions energy: -136.594 where: short stacking energy: -75.313 Base-Backbone interact. energy: 0.338 local terms energy: -93.877860 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -223.236869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.236869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.911315 (E_RNA) where: Base-Base interactions energy: -138.127 where: short stacking energy: -76.496 Base-Backbone interact. energy: 1.051 local terms energy: -86.835101 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -14.053 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -211.395895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.479286 (E_RNA) where: Base-Base interactions energy: -116.965 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.877 local terms energy: -93.636757 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -323.013993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.013993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.017723 (E_RNA) where: Base-Base interactions energy: -203.680 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.652 local terms energy: -118.685340 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -323.980085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.980085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.991705 (E_RNA) where: Base-Base interactions energy: -203.720 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.055 local terms energy: -120.216248 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -282.016112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.016112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.117779 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.650 local terms energy: -100.967181 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -286.738288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.738288 (E_RNA) where: Base-Base interactions energy: -179.127 where: short stacking energy: -97.490 Base-Backbone interact. energy: 0.130 local terms energy: -107.740980 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -282.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.183092 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.018 local terms energy: -93.643275 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -263.708319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886493 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.268 local terms energy: -82.436213 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -250.070312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.070312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.070312 (E_RNA) where: Base-Base interactions energy: -156.419 where: short stacking energy: -65.640 Base-Backbone interact. energy: 0.857 local terms energy: -94.507622 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.250000 Total energy: -234.459190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614219 (E_RNA) where: Base-Base interactions energy: -148.420 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.343 local terms energy: -85.850848 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -8.028 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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -232.070771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.070771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.070771 (E_RNA) where: Base-Base interactions energy: -152.231 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.303 local terms energy: -79.537000 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -196.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621845 (E_RNA) where: Base-Base interactions energy: -102.974 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.176 local terms energy: -94.471861 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -13.457 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -330.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425469 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -111.946 Base-Backbone interact. energy: 0.106 local terms energy: -126.157370 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -25.884 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -330.702526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702526 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.225 local terms energy: -118.033520 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -316.831023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831023 (E_RNA) where: Base-Base interactions energy: -200.697 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.630 local terms energy: -115.503540 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -266.887877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145543 (E_RNA) where: Base-Base interactions energy: -170.180 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.250 local terms energy: -96.715605 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -16.978 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -280.996556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.996556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017847 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.216 local terms energy: -96.624523 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -266.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.533056 (E_RNA) where: Base-Base interactions energy: -170.847 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.212 local terms energy: -95.473729 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -240.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.783693 (E_RNA) where: Base-Base interactions energy: -154.593 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.633 local terms energy: -85.557587 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -215.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.217591 (E_RNA) where: Base-Base interactions energy: -127.336 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.815 local terms energy: -88.065908 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -201.166863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.166863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.184644 (E_RNA) where: Base-Base interactions energy: -111.216 where: short stacking energy: -40.793 Base-Backbone interact. energy: -0.926 local terms energy: -89.042470 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -198.389928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726825 (E_RNA) where: Base-Base interactions energy: -112.595 where: short stacking energy: -61.140 Base-Backbone interact. energy: 0.923 local terms energy: -87.055229 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -330.901883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.901883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922302 (E_RNA) where: Base-Base interactions energy: -215.522 where: short stacking energy: -108.426 Base-Backbone interact. energy: 0.201 local terms energy: -115.601211 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -306.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.837573 (E_RNA) where: Base-Base interactions energy: -191.811 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.928 local terms energy: -114.097781 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -287.823053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.823053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.853284 (E_RNA) where: Base-Base interactions energy: -182.175 where: short stacking energy: -93.383 Base-Backbone interact. energy: -0.198 local terms energy: -105.480063 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -293.294617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.294617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470347 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -93.061 Base-Backbone interact. energy: -1.316 local terms energy: -101.348919 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -20.880 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -288.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.627567 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.554 local terms energy: -100.065495 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -20.831 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -279.104784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.146021 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.223 local terms energy: -100.892949 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -266.771451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.986723 (E_RNA) where: Base-Base interactions energy: -170.449 where: short stacking energy: -76.453 Base-Backbone interact. energy: -1.568 local terms energy: -94.969903 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -239.150408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.150408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274673 (E_RNA) where: Base-Base interactions energy: -149.321 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.226 local terms energy: -89.728162 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -19.556 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -209.662401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699628 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -56.675 Base-Backbone interact. energy: -0.711 local terms energy: -83.010420 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -192.150548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.150548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.418781 (E_RNA) where: Base-Base interactions energy: -103.462 where: short stacking energy: -47.155 Base-Backbone interact. energy: -1.426 local terms energy: -87.530252 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -331.607662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.607662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.736907 (E_RNA) where: Base-Base interactions energy: -211.620 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.861 local terms energy: -119.255669 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -23.517 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -297.070719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.070719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070719 (E_RNA) where: Base-Base interactions energy: -183.094 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.347 local terms energy: -113.629124 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -307.719216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.719216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.800435 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.242 local terms energy: -108.384539 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -292.671341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.671341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.844093 (E_RNA) where: Base-Base interactions energy: -172.441 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.292 local terms energy: -120.111247 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -31.024 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -281.700936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.700936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750507 (E_RNA) where: Base-Base interactions energy: -183.306 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.431 local terms energy: -98.013139 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -270.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908842 (E_RNA) where: Base-Base interactions energy: -167.257 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.848 local terms energy: -102.803537 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -238.835433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.835433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007708 (E_RNA) where: Base-Base interactions energy: -142.547 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.010 local terms energy: -96.450608 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -216.470780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.470780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.767838 (E_RNA) where: Base-Base interactions energy: -129.655 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.428 local terms energy: -86.684988 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -216.987360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000368 (E_RNA) where: Base-Base interactions energy: -130.778 where: short stacking energy: -67.435 Base-Backbone interact. energy: 0.651 local terms energy: -86.873431 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -218.889635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889635 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.205 local terms energy: -91.545303 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -338.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.632171 (E_RNA) where: Base-Base interactions energy: -217.223 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.562 local terms energy: -120.847196 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -305.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598353 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -101.989 Base-Backbone interact. energy: 0.206 local terms energy: -104.067766 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -281.844117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.844117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844117 (E_RNA) where: Base-Base interactions energy: -174.978 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.098 local terms energy: -106.767686 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -297.806768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.844026 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.568 local terms energy: -109.460643 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -273.855077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.855077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.943182 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -83.696 Base-Backbone interact. energy: 0.365 local terms energy: -94.216011 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -264.325188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.346537 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -77.342 Base-Backbone interact. energy: -1.293 local terms energy: -102.734566 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -255.376129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.376129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.376129 (E_RNA) where: Base-Base interactions energy: -173.568 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.457 local terms energy: -81.351619 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -3.040 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -226.817751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.817751 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.195 local terms energy: -77.736334 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -209.629152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683242 (E_RNA) where: Base-Base interactions energy: -119.101 where: short stacking energy: -62.671 Base-Backbone interact. energy: -1.292 local terms energy: -89.290859 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -195.035470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255053 (E_RNA) where: Base-Base interactions energy: -120.840 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.408 local terms energy: -74.007298 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -5.344 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -351.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029767 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.861 local terms energy: -133.574323 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -311.340432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.340432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.516193 (E_RNA) where: Base-Base interactions energy: -207.395 where: short stacking energy: -103.001 Base-Backbone interact. energy: -1.389 local terms energy: -102.732065 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -273.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.972711 (E_RNA) where: Base-Base interactions energy: -176.453 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.051 local terms energy: -97.468555 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -299.831496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.831496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868181 (E_RNA) where: Base-Base interactions energy: -194.932 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.232 local terms energy: -104.704400 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -278.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.119863 (E_RNA) where: Base-Base interactions energy: -178.409 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.895 local terms energy: -98.816261 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -266.493120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.493120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.499398 (E_RNA) where: Base-Base interactions energy: -177.155 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.268 local terms energy: -89.076176 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -234.936029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.936029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.229096 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.787 local terms energy: -89.671482 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -238.144532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.144532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180590 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -77.895 Base-Backbone interact. energy: -0.028 local terms energy: -80.328138 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -1.300 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -223.651594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673517 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.927 local terms energy: -83.178239 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -199.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460014 (E_RNA) where: Base-Base interactions energy: -127.621 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.223 local terms energy: -72.615380 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -6.759 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -323.572723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.572723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.848105 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -107.332 Base-Backbone interact. energy: 0.561 local terms energy: -113.844957 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -343.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100516 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -120.243 Base-Backbone interact. energy: 0.086 local terms energy: -118.752822 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -312.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.335475 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.112 local terms energy: -113.730322 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -277.167944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.167944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.167944 (E_RNA) where: Base-Base interactions energy: -174.608 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.862 local terms energy: -101.697329 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -268.144877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.330929 (E_RNA) where: Base-Base interactions energy: -166.007 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.369 local terms energy: -101.954775 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -238.363147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.490172 (E_RNA) where: Base-Base interactions energy: -154.699 where: short stacking energy: -83.737 Base-Backbone interact. energy: 7.054 local terms energy: -90.845536 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -230.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.180082 (E_RNA) where: Base-Base interactions energy: -144.761 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.037 local terms energy: -85.382170 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -225.844224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.844224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.844224 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.361 local terms energy: -90.428913 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -254.212569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.212569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.323800 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.195 local terms energy: -80.449087 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -182.223539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.223539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.223539 (E_RNA) where: Base-Base interactions energy: -106.402 where: short stacking energy: -48.092 Base-Backbone interact. energy: -0.535 local terms energy: -75.286958 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -326.212002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.371670 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -105.143 Base-Backbone interact. energy: -0.760 local terms energy: -116.398176 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -328.972329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.972329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020522 (E_RNA) where: Base-Base interactions energy: -212.012 where: short stacking energy: -115.657 Base-Backbone interact. energy: -1.056 local terms energy: -115.952051 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -296.568108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.568108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.700231 (E_RNA) where: Base-Base interactions energy: -192.384 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.380 local terms energy: -103.936222 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -264.821344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.821344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202863 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.365 local terms energy: -102.056271 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -270.261207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.538137 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.161 local terms energy: -86.561833 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -242.289335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.289335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.339566 (E_RNA) where: Base-Base interactions energy: -146.403 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.070 local terms energy: -95.866352 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -224.498902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.498902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.511843 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.054 local terms energy: -76.384758 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -260.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.184740 (E_RNA) where: Base-Base interactions energy: -167.183 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.799 local terms energy: -92.203495 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -217.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.189377 (E_RNA) where: Base-Base interactions energy: -130.125 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.917 local terms energy: -86.147550 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.069439 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.140 local terms energy: -81.898161 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -4.648 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -327.281388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.483748 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.543 local terms energy: -114.302243 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -309.596133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.596133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.795267 (E_RNA) where: Base-Base interactions energy: -205.567 where: short stacking energy: -95.946 Base-Backbone interact. energy: 1.662 local terms energy: -105.889757 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -23.872 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -306.298165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.298165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.470473 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -87.997 Base-Backbone interact. energy: 3.216 local terms energy: -103.274169 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -279.440117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440117 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.192 local terms energy: -101.398128 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -251.474303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.474303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.689210 (E_RNA) where: Base-Base interactions energy: -148.176 where: short stacking energy: -92.394 Base-Backbone interact. energy: 0.359 local terms energy: -103.872227 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -276.527142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.527142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.682469 (E_RNA) where: Base-Base interactions energy: -179.914 where: short stacking energy: -75.967 Base-Backbone interact. energy: -0.102 local terms energy: -96.666626 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -8.620 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -257.711301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.711301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.742235 (E_RNA) where: Base-Base interactions energy: -165.163 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.623 local terms energy: -91.956269 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -227.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.338512 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.122 local terms energy: -74.576979 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -222.213171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.213171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628507 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.045 local terms energy: -96.680009 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -210.788300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788300 (E_RNA) where: Base-Base interactions energy: -125.741 where: short stacking energy: -53.656 Base-Backbone interact. energy: 0.398 local terms energy: -85.444615 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -329.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473971 (E_RNA) where: Base-Base interactions energy: -208.253 where: short stacking energy: -107.714 Base-Backbone interact. energy: -1.036 local terms energy: -120.185327 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -336.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.542070 (E_RNA) where: Base-Base interactions energy: -240.172 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.497 local terms energy: -95.873561 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -292.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995783 (E_RNA) where: Base-Base interactions energy: -179.999 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.183 local terms energy: -112.812924 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -282.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.944012 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.023 local terms energy: -113.938257 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -268.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.507098 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.584 local terms energy: -105.602184 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -260.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.122490 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.450 local terms energy: -98.693998 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -261.907987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.907987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050611 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.868 local terms energy: -93.279658 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -232.858349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.858349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.405557 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.225 local terms energy: -85.952671 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -13.698 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -222.903266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.903266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096057 (E_RNA) where: Base-Base interactions energy: -143.216 where: short stacking energy: -70.032 Base-Backbone interact. energy: 0.942 local terms energy: -80.821976 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -209.187365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.232528 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -55.108 Base-Backbone interact. energy: -1.128 local terms energy: -78.726400 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -352.310638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.310638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.334340 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.191 local terms energy: -105.434223 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -319.724246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.888171 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.510 local terms energy: -125.828573 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -283.240370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.240370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.261187 (E_RNA) where: Base-Base interactions energy: -182.259 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.124 local terms energy: -100.877546 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -267.801409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.801409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.850958 (E_RNA) where: Base-Base interactions energy: -165.886 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.359 local terms energy: -101.605974 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -261.879773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.879773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.902621 (E_RNA) where: Base-Base interactions energy: -159.593 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.050 local terms energy: -102.259484 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -260.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.419974 (E_RNA) where: Base-Base interactions energy: -165.718 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.232 local terms energy: -94.470733 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -271.083373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.083373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.083373 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.363 local terms energy: -87.763429 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -248.083004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.083004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129508 (E_RNA) where: Base-Base interactions energy: -151.374 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.062 local terms energy: -96.693412 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -201.622206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.622206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.994285 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -61.639 Base-Backbone interact. energy: -1.137 local terms energy: -78.984904 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -9.642 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -223.374728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.374728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413303 (E_RNA) where: Base-Base interactions energy: -131.636 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.841 local terms energy: -90.935994 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -340.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.256774 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -103.318 Base-Backbone interact. energy: 3.161 local terms energy: -107.336254 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -290.911789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.911789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.051922 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.124 local terms energy: -101.835808 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -307.873927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.873927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.892142 (E_RNA) where: Base-Base interactions energy: -190.066 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.507 local terms energy: -117.318590 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -278.049618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.150437 (E_RNA) where: Base-Base interactions energy: -173.915 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.393 local terms energy: -103.842703 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -252.158527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.158527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329511 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.373 local terms energy: -87.725568 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -264.611826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.611826 (E_RNA) where: Base-Base interactions energy: -163.488 where: short stacking energy: -69.635 Base-Backbone interact. energy: -1.840 local terms energy: -99.283693 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -271.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.735655 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.254 local terms energy: -96.675651 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -239.408834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.408834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.512355 (E_RNA) where: Base-Base interactions energy: -143.718 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.378 local terms energy: -95.416393 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -197.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075859 (E_RNA) where: Base-Base interactions energy: -120.606 where: short stacking energy: -49.462 Base-Backbone interact. energy: -1.756 local terms energy: -75.713465 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: 0.134 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -200.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.109674 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.940 local terms energy: -81.912935 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -337.508250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.508250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575178 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -102.869 Base-Backbone interact. energy: -1.472 local terms energy: -111.693673 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -23.884 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -292.106153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.106153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175090 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.771 local terms energy: -108.649945 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -317.958399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.958399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274193 (E_RNA) where: Base-Base interactions energy: -202.429 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.676 local terms energy: -115.169419 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -279.187865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.252257 (E_RNA) where: Base-Base interactions energy: -172.325 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.777 local terms energy: -106.150236 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -266.026803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.086173 (E_RNA) where: Base-Base interactions energy: -162.152 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.542 local terms energy: -103.392258 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -12.543 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -266.864741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.864741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.906532 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.050 local terms energy: -102.776916 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -270.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.050420 (E_RNA) where: Base-Base interactions energy: -162.758 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.209 local terms energy: -108.082649 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -21.114 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -221.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.860597 (E_RNA) where: Base-Base interactions energy: -129.963 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.246 local terms energy: -92.652333 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -238.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.691729 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.201 local terms energy: -102.672276 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -184.474802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.025422 (E_RNA) where: Base-Base interactions energy: -105.649 where: short stacking energy: -49.822 Base-Backbone interact. energy: 0.775 local terms energy: -80.151565 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -3.613 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -344.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.646460 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -100.556 Base-Backbone interact. energy: 0.172 local terms energy: -118.569862 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -318.633772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691790 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -108.259 Base-Backbone interact. energy: 0.204 local terms energy: -109.313750 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -302.238909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.238909 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.682 local terms energy: -104.435773 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -292.542048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.657893 (E_RNA) where: Base-Base interactions energy: -180.186 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.156 local terms energy: -112.315896 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -283.757879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.757879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809242 (E_RNA) where: Base-Base interactions energy: -192.801 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.148 local terms energy: -90.860186 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -243.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.354520 (E_RNA) where: Base-Base interactions energy: -153.803 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.334 local terms energy: -89.217985 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -255.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.252913 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.257 local terms energy: -98.625096 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -244.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.272990 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -79.849 Base-Backbone interact. energy: 1.608 local terms energy: -87.104697 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -220.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663634 (E_RNA) where: Base-Base interactions energy: -125.365 where: short stacking energy: -70.133 Base-Backbone interact. energy: 1.580 local terms energy: -96.878124 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -211.482626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.785836 (E_RNA) where: Base-Base interactions energy: -133.328 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.212 local terms energy: -78.245164 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -342.767213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.767213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.846482 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.295 local terms energy: -105.156991 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -22.246 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -314.052282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.052282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.149477 (E_RNA) where: Base-Base interactions energy: -192.371 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.842 local terms energy: -120.936633 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -291.228844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.228844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.245774 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.218 local terms energy: -110.201069 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -280.787587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.787587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.890323 (E_RNA) where: Base-Base interactions energy: -184.019 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.291 local terms energy: -96.580593 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -265.258196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.258196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262056 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.202 local terms energy: -99.259695 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -236.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.625203 (E_RNA) where: Base-Base interactions energy: -146.972 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.560 local terms energy: -89.093137 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -9.887 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -232.720484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909930 (E_RNA) where: Base-Base interactions energy: -145.725 where: short stacking energy: -68.816 Base-Backbone interact. energy: 1.610 local terms energy: -88.794925 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -238.088352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.088352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.140720 (E_RNA) where: Base-Base interactions energy: -152.207 where: short stacking energy: -66.789 Base-Backbone interact. energy: -1.133 local terms energy: -84.800186 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -191.769275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.769275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.769275 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -58.141 Base-Backbone interact. energy: -1.396 local terms energy: -70.283262 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -222.097813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.097813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141193 (E_RNA) where: Base-Base interactions energy: -143.946 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.098 local terms energy: -78.097188 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -342.833478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.833478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.840801 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -93.118 Base-Backbone interact. energy: -1.320 local terms energy: -99.434499 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -318.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.236769 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.249 local terms energy: -113.918414 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -315.486024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.486024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.542276 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.121 local terms energy: -114.553870 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -272.855036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935099 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.856 local terms energy: -93.851347 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -269.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.336463 (E_RNA) where: Base-Base interactions energy: -181.641 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.926 local terms energy: -86.769139 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -268.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347214 (E_RNA) where: Base-Base interactions energy: -164.649 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.564 local terms energy: -103.134132 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -239.986809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.986809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.076802 (E_RNA) where: Base-Base interactions energy: -155.953 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.159 local terms energy: -83.964128 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -215.245582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.245582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892322 (E_RNA) where: Base-Base interactions energy: -106.442 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.771 local terms energy: -108.678951 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -225.865855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865855 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.353 local terms energy: -73.823388 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -226.100548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173876 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.227 local terms energy: -75.998423 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -356.917817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.917817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.129935 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -97.850 Base-Backbone interact. energy: -0.511 local terms energy: -119.557162 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -317.529690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.529690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.529690 (E_RNA) where: Base-Base interactions energy: -197.328 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.067 local terms energy: -120.134314 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -292.498523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498523 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.351 local terms energy: -109.424257 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -290.289516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.289516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.289516 (E_RNA) where: Base-Base interactions energy: -188.681 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.662 local terms energy: -100.946830 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -282.612524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.612524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.729809 (E_RNA) where: Base-Base interactions energy: -179.918 where: short stacking energy: -87.766 Base-Backbone interact. energy: 1.247 local terms energy: -104.059030 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -262.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.218904 (E_RNA) where: Base-Base interactions energy: -164.041 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.311 local terms energy: -97.866847 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -239.865045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.907531 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.028 local terms energy: -93.744454 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -233.013920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.013920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.138166 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.759 local terms energy: -82.564966 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -10.018 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -220.018450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018450 (E_RNA) where: Base-Base interactions energy: -147.237 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.416 local terms energy: -72.366123 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -216.730841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.730841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.880642 (E_RNA) where: Base-Base interactions energy: -133.703 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.082 local terms energy: -83.095750 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -354.753357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793837 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.149 local terms energy: -107.899148 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -315.112265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.144601 (E_RNA) where: Base-Base interactions energy: -209.236 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.106 local terms energy: -105.802025 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -294.510113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.510113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.624689 (E_RNA) where: Base-Base interactions energy: -188.144 where: short stacking energy: -97.909 Base-Backbone interact. energy: -0.107 local terms energy: -106.374409 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -272.076787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.076787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.150534 (E_RNA) where: Base-Base interactions energy: -169.906 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.131 local terms energy: -102.113920 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -280.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.373401 (E_RNA) where: Base-Base interactions energy: -172.077 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.835 local terms energy: -107.461038 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -22.425 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: 63 Temperature: 1.150000 Total energy: -255.984749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.984749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.302842 (E_RNA) where: Base-Base interactions energy: -157.192 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.502 local terms energy: -98.609663 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.074 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -265.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.872547 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.642 local terms energy: -99.193312 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -233.737442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.737442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.860662 (E_RNA) where: Base-Base interactions energy: -139.242 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.591 local terms energy: -94.027680 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -208.516676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.516676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516676 (E_RNA) where: Base-Base interactions energy: -128.496 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.154 local terms energy: -79.866937 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -209.345155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.345155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487538 (E_RNA) where: Base-Base interactions energy: -118.881 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.893 local terms energy: -89.713181 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -13.861 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -346.574442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739085 (E_RNA) where: Base-Base interactions energy: -232.247 where: short stacking energy: -106.770 Base-Backbone interact. energy: -1.225 local terms energy: -113.266587 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -21.287 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -315.642692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.642692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.642692 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.099 local terms energy: -117.312306 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -308.457649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.457649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605400 (E_RNA) where: Base-Base interactions energy: -194.066 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.823 local terms energy: -113.716167 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -299.806707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.814419 (E_RNA) where: Base-Base interactions energy: -190.560 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.094 local terms energy: -109.160466 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -261.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.522572 (E_RNA) where: Base-Base interactions energy: -167.278 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.286 local terms energy: -93.958341 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -258.573016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.573016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648799 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.633 local terms energy: -99.229196 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -271.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.264236 (E_RNA) where: Base-Base interactions energy: -175.126 where: short stacking energy: -90.889 Base-Backbone interact. energy: 0.332 local terms energy: -96.470730 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -237.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517500 (E_RNA) where: Base-Base interactions energy: -152.139 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.212 local terms energy: -85.166861 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -203.814601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.814601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.825763 (E_RNA) where: Base-Base interactions energy: -139.067 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.673 local terms energy: -64.085984 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -199.749462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873393 (E_RNA) where: Base-Base interactions energy: -115.133 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.294 local terms energy: -84.446565 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -352.084766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.084766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.117139 (E_RNA) where: Base-Base interactions energy: -241.391 where: short stacking energy: -110.473 Base-Backbone interact. energy: -2.081 local terms energy: -108.645126 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -322.608410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.608410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.608410 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.138 local terms energy: -107.377315 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -315.106225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.134469 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -103.744 Base-Backbone interact. energy: 0.053 local terms energy: -114.295607 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -295.218185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.218185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.238262 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -103.808 Base-Backbone interact. energy: -1.004 local terms energy: -111.048387 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -275.405468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407524 (E_RNA) where: Base-Base interactions energy: -175.873 where: short stacking energy: -88.752 Base-Backbone interact. energy: -1.055 local terms energy: -98.479371 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -273.345993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.345993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.437321 (E_RNA) where: Base-Base interactions energy: -164.448 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.206 local terms energy: -108.783339 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -239.620151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.620151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.633048 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.580 local terms energy: -93.398478 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -237.641593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.641593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.666223 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -73.397 Base-Backbone interact. energy: -0.102 local terms energy: -91.602985 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -205.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157210 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.252 local terms energy: -85.989231 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -205.431314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.431314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.191377 (E_RNA) where: Base-Base interactions energy: -112.150 where: short stacking energy: -61.073 Base-Backbone interact. energy: -1.428 local terms energy: -92.613474 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -13.090 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -358.607723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.735264 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.434 local terms energy: -107.871099 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -325.438400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.438400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625800 (E_RNA) where: Base-Base interactions energy: -208.174 where: short stacking energy: -105.671 Base-Backbone interact. energy: -2.559 local terms energy: -114.893315 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -294.852541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.852541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.852541 (E_RNA) where: Base-Base interactions energy: -183.986 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.207 local terms energy: -110.659181 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -286.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.790733 (E_RNA) where: Base-Base interactions energy: -189.890 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.088 local terms energy: -96.813631 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -251.644153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.644153 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -79.006 Base-Backbone interact. energy: -1.206 local terms energy: -96.542898 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -263.481862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.481862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494967 (E_RNA) where: Base-Base interactions energy: -167.697 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.226 local terms energy: -95.571442 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -256.573671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.584068 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.682 local terms energy: -103.167315 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -219.988434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.331989 (E_RNA) where: Base-Base interactions energy: -137.900 where: short stacking energy: -70.656 Base-Backbone interact. energy: -0.477 local terms energy: -81.955043 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -228.404848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.404848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.770133 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -86.537 Base-Backbone interact. energy: 2.393 local terms energy: -81.718784 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -195.192577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.192577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.222667 (E_RNA) where: Base-Base interactions energy: -124.050 where: short stacking energy: -55.396 Base-Backbone interact. energy: 0.110 local terms energy: -71.282965 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -348.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.842274 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -101.987 Base-Backbone interact. energy: 1.579 local terms energy: -115.532826 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -327.687787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687787 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.208 local terms energy: -121.537892 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -309.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933575 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -122.351 Base-Backbone interact. energy: 0.025 local terms energy: -118.466075 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -300.011712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.011712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.093877 (E_RNA) where: Base-Base interactions energy: -185.862 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.624 local terms energy: -113.607620 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -299.269290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.323657 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.029 local terms energy: -106.344481 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -257.083947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.083947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.280895 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.237 local terms energy: -93.410534 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -15.130 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -227.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337769 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.295 local terms energy: -78.253980 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -245.228477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276200 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.442 local terms energy: -82.700298 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -201.801818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.801818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843965 (E_RNA) where: Base-Base interactions energy: -129.505 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.989 local terms energy: -71.349793 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -192.430138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.771738 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.433 local terms energy: -76.737320 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -10.706 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -338.763050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.763050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.770288 (E_RNA) where: Base-Base interactions energy: -225.972 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.120 local terms energy: -112.678337 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -329.269102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.269102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.430628 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.818 local terms energy: -101.762502 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -304.534586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596375 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.153 local terms energy: -106.076658 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -299.367725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.418411 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -108.021 Base-Backbone interact. energy: 0.102 local terms energy: -107.111915 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -274.679104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.697445 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -90.383 Base-Backbone interact. energy: -2.215 local terms energy: -93.645043 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -262.300563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.300563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.720056 (E_RNA) where: Base-Base interactions energy: -164.418 where: short stacking energy: -88.485 Base-Backbone interact. energy: 1.230 local terms energy: -99.532665 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -266.822387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.822387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855412 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.984 local terms energy: -99.743937 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -209.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.243610 (E_RNA) where: Base-Base interactions energy: -130.549 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.242 local terms energy: -78.453040 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -211.939558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973423 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.377 local terms energy: -89.980752 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -8.890 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -197.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.541007 (E_RNA) where: Base-Base interactions energy: -117.055 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.129 local terms energy: -81.357655 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -340.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.806283 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.843 local terms energy: -119.726009 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -342.902520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.902520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.912829 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.263 local terms energy: -114.041729 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -307.799250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.799250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.976718 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.922 local terms energy: -107.902380 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -285.019113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.019113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.188926 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.159 local terms energy: -110.617584 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -288.191541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.191541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.196301 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.169 local terms energy: -105.552595 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -282.691528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.691528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.691528 (E_RNA) where: Base-Base interactions energy: -184.517 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.846 local terms energy: -97.327911 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -242.199639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256985 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.846 local terms energy: -94.125483 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -233.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980678 (E_RNA) where: Base-Base interactions energy: -141.469 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.147 local terms energy: -92.364362 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -229.073477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321752 (E_RNA) where: Base-Base interactions energy: -136.606 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.111 local terms energy: -92.604685 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -222.024514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.024514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463708 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -64.661 Base-Backbone interact. energy: 0.520 local terms energy: -86.302143 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -330.375481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.573740 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.660 local terms energy: -115.867951 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -23.975 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -342.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.883927 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.098 local terms energy: -109.150950 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -296.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.672674 (E_RNA) where: Base-Base interactions energy: -190.817 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.100 local terms energy: -105.755618 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -24.845 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -296.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.821319 (E_RNA) where: Base-Base interactions energy: -181.222 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.111 local terms energy: -115.488327 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -295.610304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635408 (E_RNA) where: Base-Base interactions energy: -189.667 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.090 local terms energy: -105.878168 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -278.450913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.450913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.827499 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.183 local terms energy: -95.017666 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -262.807681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.807681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.854795 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.991 local terms energy: -80.395712 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -228.920471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928151 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.527 local terms energy: -84.804143 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -239.061145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.061145 (E_RNA) where: Base-Base interactions energy: -153.102 where: short stacking energy: -80.384 Base-Backbone interact. energy: 0.082 local terms energy: -86.040559 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -189.510007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.544165 (E_RNA) where: Base-Base interactions energy: -108.238 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.202 local terms energy: -81.103824 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -347.990744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.025921 (E_RNA) where: Base-Base interactions energy: -234.673 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.011 local terms energy: -113.342621 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -344.819229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.819229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.126329 (E_RNA) where: Base-Base interactions energy: -224.784 where: short stacking energy: -114.376 Base-Backbone interact. energy: -1.429 local terms energy: -118.913268 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -309.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.445216 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.191 local terms energy: -117.229363 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.112 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -290.952797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.952797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.060650 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.873 local terms energy: -103.890713 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -271.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295999 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.829 local terms energy: -90.906914 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -276.040797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.170755 (E_RNA) where: Base-Base interactions energy: -173.833 where: short stacking energy: -82.938 Base-Backbone interact. energy: -0.195 local terms energy: -102.142967 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -265.789939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.789939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961062 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.215 local terms energy: -104.609313 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -216.883182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.883182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183639 (E_RNA) where: Base-Base interactions energy: -139.585 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.504 local terms energy: -77.094890 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -242.037715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.037715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.051145 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -71.923 Base-Backbone interact. energy: 0.035 local terms energy: -88.432564 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -182.900551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.900551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.938181 (E_RNA) where: Base-Base interactions energy: -107.538 where: short stacking energy: -52.485 Base-Backbone interact. energy: -0.089 local terms energy: -75.310856 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -350.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.423191 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.243 local terms energy: -122.997073 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -32.747 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -332.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.251398 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.819 local terms energy: -106.324480 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -310.453737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.644398 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.011 local terms energy: -125.412283 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -27.446 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -279.927786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.927786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.927786 (E_RNA) where: Base-Base interactions energy: -171.110 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.695 local terms energy: -108.122709 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -265.861607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.861607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.953029 (E_RNA) where: Base-Base interactions energy: -166.806 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.920 local terms energy: -98.227289 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -259.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631993 (E_RNA) where: Base-Base interactions energy: -169.064 where: short stacking energy: -78.277 Base-Backbone interact. energy: 0.052 local terms energy: -90.619970 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -261.650339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.674837 (E_RNA) where: Base-Base interactions energy: -165.017 where: short stacking energy: -76.172 Base-Backbone interact. energy: -0.140 local terms energy: -96.517443 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -230.744205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851029 (E_RNA) where: Base-Base interactions energy: -142.981 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.157 local terms energy: -87.713520 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -214.864641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.864641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.906329 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.479 local terms energy: -81.398042 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -209.534716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.534716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.555674 (E_RNA) where: Base-Base interactions energy: -136.674 where: short stacking energy: -67.748 Base-Backbone interact. energy: 2.355 local terms energy: -75.236322 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -348.176768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236472 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.107 local terms energy: -119.047534 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -293.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.579924 (E_RNA) where: Base-Base interactions energy: -184.635 where: short stacking energy: -96.499 Base-Backbone interact. energy: 2.265 local terms energy: -111.209578 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -310.756051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756051 (E_RNA) where: Base-Base interactions energy: -203.545 where: short stacking energy: -97.762 Base-Backbone interact. energy: 0.021 local terms energy: -107.232248 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -276.304812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304812 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -91.556 Base-Backbone interact. energy: -0.939 local terms energy: -97.795469 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -255.571096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.636834 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -83.857 Base-Backbone interact. energy: 0.084 local terms energy: -94.783783 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -260.719903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.903058 (E_RNA) where: Base-Base interactions energy: -173.105 where: short stacking energy: -83.869 Base-Backbone interact. energy: -0.670 local terms energy: -87.128591 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -12.829 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -239.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.838575 (E_RNA) where: Base-Base interactions energy: -142.128 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.676 local terms energy: -97.034518 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -223.873895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.985709 (E_RNA) where: Base-Base interactions energy: -133.261 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.141 local terms energy: -90.583587 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -207.001160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.001160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.001160 (E_RNA) where: Base-Base interactions energy: -120.519 where: short stacking energy: -57.688 Base-Backbone interact. energy: 0.035 local terms energy: -86.517731 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -197.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.036920 (E_RNA) where: Base-Base interactions energy: -128.665 where: short stacking energy: -61.362 Base-Backbone interact. energy: 1.152 local terms energy: -72.523639 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -12.569 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -343.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301625 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.200 local terms energy: -112.781196 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -313.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226654 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.388 local terms energy: -111.322343 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -322.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544942 (E_RNA) where: Base-Base interactions energy: -210.810 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.459 local terms energy: -111.275606 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -22.514 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -287.722187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734993 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -91.429 Base-Backbone interact. energy: 0.155 local terms energy: -109.925545 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -259.348913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.348913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.451820 (E_RNA) where: Base-Base interactions energy: -156.557 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.115 local terms energy: -102.779549 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -270.976657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.976657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.210049 (E_RNA) where: Base-Base interactions energy: -172.775 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.535 local terms energy: -97.900318 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -16.708 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -232.767494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767494 (E_RNA) where: Base-Base interactions energy: -140.797 where: short stacking energy: -61.719 Base-Backbone interact. energy: -1.262 local terms energy: -90.708186 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -244.227627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.227627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.232406 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.325 local terms energy: -90.196546 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -215.794042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.794042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.794834 (E_RNA) where: Base-Base interactions energy: -122.970 where: short stacking energy: -54.995 Base-Backbone interact. energy: -0.203 local terms energy: -92.621407 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -204.035927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.035927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.059664 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.157 local terms energy: -84.303219 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -346.776264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.776264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.785386 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.522 local terms energy: -128.316878 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -324.748888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.767828 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.302 local terms energy: -115.326788 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -318.613660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.613660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.642461 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.405 local terms energy: -104.321204 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -302.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.163250 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.757 local terms energy: -109.682886 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -267.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145191 (E_RNA) where: Base-Base interactions energy: -163.918 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.250 local terms energy: -102.977061 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -252.722503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.722503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.786107 (E_RNA) where: Base-Base interactions energy: -161.510 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.114 local terms energy: -91.161248 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -223.218209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.594676 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -72.376 Base-Backbone interact. energy: 0.864 local terms energy: -83.225405 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -240.306380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.306380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.306380 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.047 local terms energy: -81.379961 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -226.920292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.920292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993864 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.174 local terms energy: -86.705958 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -201.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.073931 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -60.356 Base-Backbone interact. energy: 0.723 local terms energy: -76.262304 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -332.414690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.414690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.430170 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.637 local terms energy: -116.610917 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -309.256737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.256737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345443 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -97.277 Base-Backbone interact. energy: -1.266 local terms energy: -101.413244 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -303.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042562 (E_RNA) where: Base-Base interactions energy: -200.998 where: short stacking energy: -89.602 Base-Backbone interact. energy: -1.280 local terms energy: -100.764766 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -293.313228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.444677 (E_RNA) where: Base-Base interactions energy: -187.090 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.662 local terms energy: -105.692849 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -281.444146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470089 (E_RNA) where: Base-Base interactions energy: -175.804 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.061 local terms energy: -105.606034 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -255.487496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.487496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.563026 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.787 local terms energy: -91.919122 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -231.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871550 (E_RNA) where: Base-Base interactions energy: -138.831 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.388 local terms energy: -92.653141 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.250000 Total energy: -244.712306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.712306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.841687 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.628 local terms energy: -92.531991 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -210.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316089 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.960 local terms energy: -89.834023 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -213.968199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.968199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.104821 (E_RNA) where: Base-Base interactions energy: -140.638 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.878 local terms energy: -72.588488 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -323.882819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.882819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993400 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.115 local terms energy: -114.589069 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -28.557 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -340.970111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.132940 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.293 local terms energy: -112.770734 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -298.613615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.613615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.613615 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.260 local terms energy: -105.928919 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -295.296712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.296712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.353643 (E_RNA) where: Base-Base interactions energy: -186.659 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.668 local terms energy: -108.026656 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -282.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.011505 (E_RNA) where: Base-Base interactions energy: -187.802 where: short stacking energy: -102.071 Base-Backbone interact. energy: -1.323 local terms energy: -93.885801 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -249.165629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.165629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.165629 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.125 local terms energy: -102.737499 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -244.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.165642 (E_RNA) where: Base-Base interactions energy: -151.684 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.804 local terms energy: -91.677127 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -252.413784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.413784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.484151 (E_RNA) where: Base-Base interactions energy: -162.460 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.508 local terms energy: -89.516991 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -228.165296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.165296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.280540 (E_RNA) where: Base-Base interactions energy: -150.485 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.516 local terms energy: -77.279375 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -191.132295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.132295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.384046 (E_RNA) where: Base-Base interactions energy: -122.706 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.599 local terms energy: -68.078833 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -4.082 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -352.914446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.914446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914446 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -111.924 Base-Backbone interact. energy: -2.329 local terms energy: -116.382403 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -316.673903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.673903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.747871 (E_RNA) where: Base-Base interactions energy: -203.313 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.536 local terms energy: -112.899258 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -309.928344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.928344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070154 (E_RNA) where: Base-Base interactions energy: -200.833 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.258 local terms energy: -108.979868 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -296.821036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.821036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.821036 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.765 local terms energy: -113.043411 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -286.917746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.917746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.092472 (E_RNA) where: Base-Base interactions energy: -176.440 where: short stacking energy: -88.377 Base-Backbone interact. energy: 1.238 local terms energy: -111.890801 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -25.743 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -261.006026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.006026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.302834 (E_RNA) where: Base-Base interactions energy: -163.059 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.232 local terms energy: -98.011044 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -249.151167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.151167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.425031 (E_RNA) where: Base-Base interactions energy: -165.982 where: short stacking energy: -62.850 Base-Backbone interact. energy: -1.023 local terms energy: -82.420072 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -235.240516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244424 (E_RNA) where: Base-Base interactions energy: -138.076 where: short stacking energy: -62.030 Base-Backbone interact. energy: -0.811 local terms energy: -96.357192 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -233.857480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.857480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.928373 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -80.034 Base-Backbone interact. energy: -0.736 local terms energy: -81.770366 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -199.083414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.261346 (E_RNA) where: Base-Base interactions energy: -122.736 where: short stacking energy: -54.371 Base-Backbone interact. energy: 1.842 local terms energy: -78.367875 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -9.102 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: 79 Temperature: 0.900000 Total energy: -331.321052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.388016 (E_RNA) where: Base-Base interactions energy: -220.634 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.749 local terms energy: -110.005106 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -19.961 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -310.689787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776464 (E_RNA) where: Base-Base interactions energy: -206.978 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.091 local terms energy: -103.708067 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -287.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705384 (E_RNA) where: Base-Base interactions energy: -183.505 where: short stacking energy: -98.550 Base-Backbone interact. energy: 1.350 local terms energy: -105.550676 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -19.663 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -288.918539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.918539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.944784 (E_RNA) where: Base-Base interactions energy: -174.360 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.251 local terms energy: -114.333948 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -289.088773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.244604 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.171 local terms energy: -100.587865 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -280.926572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.926572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.027710 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -86.594 Base-Backbone interact. energy: -1.228 local terms energy: -100.894410 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -262.140929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.140929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.326468 (E_RNA) where: Base-Base interactions energy: -171.430 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.353 local terms energy: -90.542953 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -237.044913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.044913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.123956 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.291 local terms energy: -90.964452 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -220.128428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.128428 (E_RNA) where: Base-Base interactions energy: -137.007 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.064 local terms energy: -83.057841 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -199.673630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.673630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.158073 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.249 local terms energy: -81.940804 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -349.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.869015 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -109.280 Base-Backbone interact. energy: 0.138 local terms energy: -120.142560 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -310.882270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882394 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.201 local terms energy: -101.378438 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -314.178517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.178517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.248959 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.105 local terms energy: -111.372005 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -291.069381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.069381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.167018 (E_RNA) where: Base-Base interactions energy: -186.803 where: short stacking energy: -98.036 Base-Backbone interact. energy: 0.488 local terms energy: -104.852762 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -290.626094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.731094 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.170 local terms energy: -108.379866 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -271.039805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.039805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.126367 (E_RNA) where: Base-Base interactions energy: -181.004 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.321 local terms energy: -89.800975 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -253.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.192620 (E_RNA) where: Base-Base interactions energy: -147.235 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.451 local terms energy: -105.506167 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -226.460844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.460844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.476492 (E_RNA) where: Base-Base interactions energy: -135.754 where: short stacking energy: -66.526 Base-Backbone interact. energy: -1.339 local terms energy: -89.383340 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -250.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695847 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.100 local terms energy: -94.355020 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -199.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.900194 (E_RNA) where: Base-Base interactions energy: -125.315 where: short stacking energy: -58.311 Base-Backbone interact. energy: 2.219 local terms energy: -76.803626 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -344.624107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.624107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635981 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.853 local terms energy: -112.124280 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -308.837086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.837086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.913334 (E_RNA) where: Base-Base interactions energy: -195.355 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.122 local terms energy: -113.436880 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -20.159 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -316.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.885636 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.298 local terms energy: -112.413165 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -299.541685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.575890 (E_RNA) where: Base-Base interactions energy: -190.490 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.528 local terms energy: -108.557745 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -270.544816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.544816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606214 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.047 local terms energy: -106.393100 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -257.026399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.026399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.124417 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.531 local terms energy: -95.712763 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -246.512710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.512710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755608 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -73.987 Base-Backbone interact. energy: 0.011 local terms energy: -96.798332 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -238.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.342482 (E_RNA) where: Base-Base interactions energy: -145.252 where: short stacking energy: -72.047 Base-Backbone interact. energy: -0.158 local terms energy: -92.931561 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -238.434925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.456126 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.255 local terms energy: -91.550576 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -201.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.960975 (E_RNA) where: Base-Base interactions energy: -120.014 where: short stacking energy: -56.562 Base-Backbone interact. energy: 0.075 local terms energy: -82.021767 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -325.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588603 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.715 local terms energy: -117.002375 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -308.847278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.847278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.853522 (E_RNA) where: Base-Base interactions energy: -193.314 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.474 local terms energy: -115.064637 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -302.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.543445 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.150 local terms energy: -106.887103 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -304.801027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.801027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.947422 (E_RNA) where: Base-Base interactions energy: -191.938 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.322 local terms energy: -112.686984 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -255.295487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.295487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.355977 (E_RNA) where: Base-Base interactions energy: -162.922 where: short stacking energy: -88.687 Base-Backbone interact. energy: -1.300 local terms energy: -91.133633 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -262.899082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.899082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.899082 (E_RNA) where: Base-Base interactions energy: -159.669 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.069 local terms energy: -103.160125 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -263.386878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.386878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.524824 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.370 local terms energy: -97.546453 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -235.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.976729 (E_RNA) where: Base-Base interactions energy: -132.502 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.172 local terms energy: -103.302390 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -210.657415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.917940 (E_RNA) where: Base-Base interactions energy: -126.716 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.522 local terms energy: -83.679859 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -208.305526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.347943 (E_RNA) where: Base-Base interactions energy: -130.105 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.490 local terms energy: -77.753155 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -341.484284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.484284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.538594 (E_RNA) where: Base-Base interactions energy: -228.898 where: short stacking energy: -97.062 Base-Backbone interact. energy: -1.047 local terms energy: -111.592947 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -326.437921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.437921 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.167 local terms energy: -122.834624 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -313.152475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.152475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.152475 (E_RNA) where: Base-Base interactions energy: -211.909 where: short stacking energy: -104.283 Base-Backbone interact. energy: 0.419 local terms energy: -101.662167 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -288.239596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.239596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.266710 (E_RNA) where: Base-Base interactions energy: -184.489 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.122 local terms energy: -103.655913 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -255.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.967415 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -88.120 Base-Backbone interact. energy: -2.162 local terms energy: -92.560239 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -247.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.725250 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -73.348 Base-Backbone interact. energy: -0.210 local terms energy: -84.250943 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -263.178658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.278374 (E_RNA) where: Base-Base interactions energy: -164.879 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.012 local terms energy: -98.387609 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -250.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.969758 (E_RNA) where: Base-Base interactions energy: -160.746 where: short stacking energy: -91.197 Base-Backbone interact. energy: 0.219 local terms energy: -90.443159 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -202.516146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542817 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -56.227 Base-Backbone interact. energy: -0.239 local terms energy: -71.953445 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -191.185325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.185325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.205628 (E_RNA) where: Base-Base interactions energy: -112.834 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.904 local terms energy: -77.467035 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -319.558032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.558032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.594632 (E_RNA) where: Base-Base interactions energy: -200.377 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.409 local terms energy: -118.808310 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -27.160 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -331.633869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.633869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.817060 (E_RNA) where: Base-Base interactions energy: -226.375 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.937 local terms energy: -104.504997 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -23.024 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -306.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648378 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.154 local terms energy: -107.797185 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -293.570425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.741953 (E_RNA) where: Base-Base interactions energy: -186.303 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.164 local terms energy: -107.275558 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -277.388060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.388060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.803831 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.321 local terms energy: -104.912781 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -258.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086552 (E_RNA) where: Base-Base interactions energy: -172.337 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.254 local terms energy: -85.495443 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -257.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.251803 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -85.779 Base-Backbone interact. energy: 0.576 local terms energy: -101.387721 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -245.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883884 (E_RNA) where: Base-Base interactions energy: -147.999 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.362 local terms energy: -97.522791 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -237.487659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.487659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.487659 (E_RNA) where: Base-Base interactions energy: -149.234 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.114 local terms energy: -88.139420 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -193.704274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.704274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.092000 (E_RNA) where: Base-Base interactions energy: -115.915 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.391 local terms energy: -77.785575 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -324.554894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.554894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554894 (E_RNA) where: Base-Base interactions energy: -211.402 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.895 local terms energy: -112.258200 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -345.398079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.398079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554391 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.521 local terms energy: -114.475213 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -311.027328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.093836 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.067 local terms energy: -115.782519 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.507 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -288.046745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.046745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.129818 (E_RNA) where: Base-Base interactions energy: -186.242 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.804 local terms energy: -101.084194 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -291.383260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.433840 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -89.792 Base-Backbone interact. energy: 0.238 local terms energy: -103.761662 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -262.697978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.697978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.774530 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.413 local terms energy: -96.879048 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -245.346304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.346304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.386362 (E_RNA) where: Base-Base interactions energy: -158.869 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.161 local terms energy: -86.356210 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -258.830953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.830953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914280 (E_RNA) where: Base-Base interactions energy: -159.642 where: short stacking energy: -74.158 Base-Backbone interact. energy: -1.605 local terms energy: -97.666391 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -213.228112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.228112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.265750 (E_RNA) where: Base-Base interactions energy: -125.657 where: short stacking energy: -71.580 Base-Backbone interact. energy: -1.176 local terms energy: -86.433348 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -214.052535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.052535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.141225 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.108 local terms energy: -91.545500 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -15.702 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: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -317.271377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.271377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.271377 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.163 local terms energy: -105.668010 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -334.162175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.162175 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -92.801 Base-Backbone interact. energy: -0.450 local terms energy: -110.199559 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -300.211957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.211957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.341685 (E_RNA) where: Base-Base interactions energy: -191.117 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.817 local terms energy: -108.407663 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -295.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.773040 (E_RNA) where: Base-Base interactions energy: -185.882 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.293 local terms energy: -109.598906 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -287.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.889774 (E_RNA) where: Base-Base interactions energy: -182.213 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.383 local terms energy: -105.293560 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -256.257798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.257798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.312347 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.111 local terms energy: -104.696229 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -251.808805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.808805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.082912 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.123 local terms energy: -98.352170 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -227.243144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.461546 (E_RNA) where: Base-Base interactions energy: -151.231 where: short stacking energy: -68.748 Base-Backbone interact. energy: -1.196 local terms energy: -75.035323 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -199.536718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.536718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.149368 (E_RNA) where: Base-Base interactions energy: -124.415 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.255 local terms energy: -75.479555 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -4.749 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -239.541855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.541855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.733907 (E_RNA) where: Base-Base interactions energy: -155.500 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.514 local terms energy: -83.719781 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -314.787457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.787457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.949510 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -101.938 Base-Backbone interact. energy: -0.122 local terms energy: -110.601119 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -334.365828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.365828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.432506 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.245 local terms energy: -96.221808 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -307.020482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.044056 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.137 local terms energy: -111.098379 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -278.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.194302 (E_RNA) where: Base-Base interactions energy: -171.898 where: short stacking energy: -96.405 Base-Backbone interact. energy: -0.145 local terms energy: -106.151167 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -17.675 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -287.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.725790 (E_RNA) where: Base-Base interactions energy: -178.435 where: short stacking energy: -90.583 Base-Backbone interact. energy: 0.142 local terms energy: -109.432618 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -282.113346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.113346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.236204 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.070 local terms energy: -100.906885 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -231.868325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.868325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973059 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.023 local terms energy: -83.804538 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -222.396445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396445 (E_RNA) where: Base-Base interactions energy: -139.013 where: short stacking energy: -65.141 Base-Backbone interact. energy: 1.618 local terms energy: -85.001810 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -245.629400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.629400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.701749 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -67.368 Base-Backbone interact. energy: -0.326 local terms energy: -92.801748 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -203.299334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.377069 (E_RNA) where: Base-Base interactions energy: -134.236 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.137 local terms energy: -69.003782 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -1.881 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -351.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.132583 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.292 local terms energy: -102.964521 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -16.606 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -298.710764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.710764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.897531 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.143 local terms energy: -107.873771 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -294.625723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.629953 (E_RNA) where: Base-Base interactions energy: -196.657 where: short stacking energy: -100.145 Base-Backbone interact. energy: 0.230 local terms energy: -98.203233 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -297.102657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.216295 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -104.290 Base-Backbone interact. energy: 0.258 local terms energy: -105.535644 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -284.036091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036091 (E_RNA) where: Base-Base interactions energy: -189.460 where: short stacking energy: -88.664 Base-Backbone interact. energy: 0.310 local terms energy: -94.885630 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -264.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779255 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.233 local terms energy: -102.636938 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -240.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520364 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.086 local terms energy: -96.387836 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -226.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.682666 (E_RNA) where: Base-Base interactions energy: -150.365 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.642 local terms energy: -75.675870 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -212.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.885158 (E_RNA) where: Base-Base interactions energy: -123.709 where: short stacking energy: -53.700 Base-Backbone interact. energy: -0.658 local terms energy: -88.518104 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -198.697423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705397 (E_RNA) where: Base-Base interactions energy: -114.769 where: short stacking energy: -52.145 Base-Backbone interact. energy: -1.354 local terms energy: -82.582294 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -339.871234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.880265 (E_RNA) where: Base-Base interactions energy: -239.107 where: short stacking energy: -87.965 Base-Backbone interact. energy: -1.557 local terms energy: -99.216554 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -324.127020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.127020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.127020 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.365 local terms energy: -111.583952 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -288.118929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.126601 (E_RNA) where: Base-Base interactions energy: -180.507 where: short stacking energy: -98.045 Base-Backbone interact. energy: 0.354 local terms energy: -107.973795 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -306.127352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.127352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351606 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -99.741 Base-Backbone interact. energy: -0.201 local terms energy: -101.430771 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -279.453330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493503 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.237 local terms energy: -98.175529 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -272.393161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.393161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.751837 (E_RNA) where: Base-Base interactions energy: -174.199 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.188 local terms energy: -98.364213 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -235.300032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.388227 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -70.908 Base-Backbone interact. energy: 2.456 local terms energy: -97.703891 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -226.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.716965 (E_RNA) where: Base-Base interactions energy: -127.207 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.051 local terms energy: -99.458208 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -222.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.885320 (E_RNA) where: Base-Base interactions energy: -141.123 where: short stacking energy: -59.942 Base-Backbone interact. energy: -1.334 local terms energy: -80.427610 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -232.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911917 (E_RNA) where: Base-Base interactions energy: -140.602 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.349 local terms energy: -91.961706 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -353.986514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.986514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.021050 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -99.295 Base-Backbone interact. energy: 0.397 local terms energy: -104.912926 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -298.112601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.112601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125056 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.280 local terms energy: -107.980815 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -306.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.349162 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.230 local terms energy: -110.467519 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -272.574592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.574592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.574592 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.588 local terms energy: -99.115695 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -278.455368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.455368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496349 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -87.671 Base-Backbone interact. energy: 0.265 local terms energy: -100.653736 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -270.403187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.476716 (E_RNA) where: Base-Base interactions energy: -182.643 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.534 local terms energy: -87.300412 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -242.939658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.025547 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.119 local terms energy: -97.882860 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -202.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546721 (E_RNA) where: Base-Base interactions energy: -125.803 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.392 local terms energy: -77.351390 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -217.286426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.654682 (E_RNA) where: Base-Base interactions energy: -125.972 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.178 local terms energy: -91.504680 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -11.346 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -222.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.172815 (E_RNA) where: Base-Base interactions energy: -127.326 where: short stacking energy: -67.363 Base-Backbone interact. energy: -0.834 local terms energy: -94.012471 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -359.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.569621 (E_RNA) where: Base-Base interactions energy: -247.530 where: short stacking energy: -100.737 Base-Backbone interact. energy: -1.073 local terms energy: -110.966803 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -324.780451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.780451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842435 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.598 local terms energy: -115.790495 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -296.735937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.735937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082912 (E_RNA) where: Base-Base interactions energy: -183.631 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.363 local terms energy: -113.088786 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -286.382702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.453691 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.210 local terms energy: -106.840448 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -271.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.249389 (E_RNA) where: Base-Base interactions energy: -168.692 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.381 local terms energy: -102.175792 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -251.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.397452 (E_RNA) where: Base-Base interactions energy: -160.302 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.232 local terms energy: -90.862623 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -270.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.055040 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -78.420 Base-Backbone interact. energy: -0.166 local terms energy: -103.587465 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -233.656302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.656302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.656302 (E_RNA) where: Base-Base interactions energy: -143.846 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.456 local terms energy: -89.354287 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -230.947885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.947885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.093450 (E_RNA) where: Base-Base interactions energy: -134.538 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.619 local terms energy: -95.937268 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -210.074279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.187716 (E_RNA) where: Base-Base interactions energy: -128.430 where: short stacking energy: -61.094 Base-Backbone interact. energy: 0.075 local terms energy: -81.832835 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -351.887311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.887311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.887311 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -105.491 Base-Backbone interact. energy: -1.740 local terms energy: -103.028536 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -327.696273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.696273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.696273 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.272 local terms energy: -116.057052 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -298.437222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.437222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492913 (E_RNA) where: Base-Base interactions energy: -198.943 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.563 local terms energy: -98.986427 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -295.751107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.755627 (E_RNA) where: Base-Base interactions energy: -183.411 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.333 local terms energy: -112.011679 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -250.599085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.599085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.767418 (E_RNA) where: Base-Base interactions energy: -159.937 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.288 local terms energy: -90.542147 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -269.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.680663 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.163 local terms energy: -97.680750 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -278.479155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.479155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642906 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.199 local terms energy: -109.071437 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -255.679027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.679027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.747407 (E_RNA) where: Base-Base interactions energy: -177.485 where: short stacking energy: -84.189 Base-Backbone interact. energy: 0.096 local terms energy: -78.358628 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -257.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.029644 (E_RNA) where: Base-Base interactions energy: -177.111 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.098 local terms energy: -80.820463 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -192.418471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.418471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.418471 (E_RNA) where: Base-Base interactions energy: -115.464 where: short stacking energy: -54.988 Base-Backbone interact. energy: -0.268 local terms energy: -76.686426 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 0.900000 Total energy: -339.959701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.959701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.005841 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -96.129 Base-Backbone interact. energy: 1.784 local terms energy: -116.307726 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -321.388664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.388664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.431988 (E_RNA) where: Base-Base interactions energy: -204.047 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.169 local terms energy: -117.216206 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -321.156492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.156492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319672 (E_RNA) where: Base-Base interactions energy: -200.697 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.902 local terms energy: -119.720630 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -315.382226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.382226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.476566 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -108.524 Base-Backbone interact. energy: -1.204 local terms energy: -105.581504 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -24.500 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -247.781147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.781147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.836199 (E_RNA) where: Base-Base interactions energy: -153.056 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.301 local terms energy: -94.478779 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -275.829174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.829174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.861332 (E_RNA) where: Base-Base interactions energy: -178.630 where: short stacking energy: -79.090 Base-Backbone interact. energy: -0.377 local terms energy: -96.853716 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -13.252 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -239.115678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.115678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187188 (E_RNA) where: Base-Base interactions energy: -158.179 where: short stacking energy: -60.071 Base-Backbone interact. energy: -1.160 local terms energy: -79.847789 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -279.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.905603 (E_RNA) where: Base-Base interactions energy: -172.964 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.290 local terms energy: -106.651129 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -219.214542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469694 (E_RNA) where: Base-Base interactions energy: -131.255 where: short stacking energy: -60.181 Base-Backbone interact. energy: 0.325 local terms energy: -88.539622 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -185.900842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.900842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.933600 (E_RNA) where: Base-Base interactions energy: -119.165 where: short stacking energy: -56.146 Base-Backbone interact. energy: 0.950 local terms energy: -67.718489 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -337.024482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.024482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024482 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.302 local terms energy: -98.464302 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -317.879664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.879664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.879664 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.332 local terms energy: -113.871524 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -315.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.134476 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.211 local terms energy: -115.480225 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -291.978722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978722 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.200 local terms energy: -102.573111 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -286.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401381 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -93.622 Base-Backbone interact. energy: 0.148 local terms energy: -107.363755 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -262.494981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.494981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.536812 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.109 local terms energy: -104.299662 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -257.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.070989 (E_RNA) where: Base-Base interactions energy: -157.318 where: short stacking energy: -83.654 Base-Backbone interact. energy: -2.385 local terms energy: -98.367500 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -259.656083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.658943 (E_RNA) where: Base-Base interactions energy: -166.840 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.132 local terms energy: -92.686643 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -220.363711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.363711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556867 (E_RNA) where: Base-Base interactions energy: -137.445 where: short stacking energy: -62.391 Base-Backbone interact. energy: 1.434 local terms energy: -84.545513 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -212.131958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.131958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.196640 (E_RNA) where: Base-Base interactions energy: -142.400 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.129 local terms energy: -69.667182 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -348.945409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968313 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -94.118 Base-Backbone interact. energy: 0.193 local terms energy: -107.275169 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -312.923452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.058887 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -101.519 Base-Backbone interact. energy: 0.283 local terms energy: -115.451982 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -283.766077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.766077 (E_RNA) where: Base-Base interactions energy: -175.138 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.060 local terms energy: -108.567707 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -282.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.071724 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.838 local terms energy: -105.880022 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -275.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.936261 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.546 local terms energy: -99.814451 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -254.851390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.851390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.851390 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.969 local terms energy: -97.833139 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -241.431972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.431972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486999 (E_RNA) where: Base-Base interactions energy: -144.562 where: short stacking energy: -68.292 Base-Backbone interact. energy: -1.032 local terms energy: -95.893125 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -215.408446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.424418 (E_RNA) where: Base-Base interactions energy: -130.141 where: short stacking energy: -58.135 Base-Backbone interact. energy: -1.385 local terms energy: -83.898981 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -248.384986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.515577 (E_RNA) where: Base-Base interactions energy: -158.185 where: short stacking energy: -65.775 Base-Backbone interact. energy: -0.437 local terms energy: -89.893249 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -200.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.049161 (E_RNA) where: Base-Base interactions energy: -115.255 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.086 local terms energy: -85.708462 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -352.140960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.246536 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.779 local terms energy: -101.223861 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -312.888229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.888229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.043940 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -101.934 Base-Backbone interact. energy: -1.068 local terms energy: -119.244537 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -291.650964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.650964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.100694 (E_RNA) where: Base-Base interactions energy: -188.601 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.278 local terms energy: -103.221887 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -292.550500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579324 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.416 local terms energy: -102.826909 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -279.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.782170 (E_RNA) where: Base-Base interactions energy: -170.530 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.761 local terms energy: -108.491299 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -276.278623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.278623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.396711 (E_RNA) where: Base-Base interactions energy: -179.611 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.119 local terms energy: -96.666614 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -242.285875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.285875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.285875 (E_RNA) where: Base-Base interactions energy: -150.618 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.119 local terms energy: -91.549185 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -238.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044489 (E_RNA) where: Base-Base interactions energy: -151.592 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.012 local terms energy: -87.440948 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -263.719765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.830197 (E_RNA) where: Base-Base interactions energy: -171.085 where: short stacking energy: -72.284 Base-Backbone interact. energy: 1.374 local terms energy: -94.118385 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -202.376011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.647922 (E_RNA) where: Base-Base interactions energy: -117.743 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.698 local terms energy: -84.206448 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -7.355 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -359.349841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.349841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.361388 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -103.297 Base-Backbone interact. energy: -0.477 local terms energy: -108.716639 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -304.649678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.649678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.905173 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.992 local terms energy: -105.771708 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -301.861334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.009313 (E_RNA) where: Base-Base interactions energy: -199.134 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.010 local terms energy: -102.864646 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -293.335536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.362111 (E_RNA) where: Base-Base interactions energy: -191.617 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.121 local terms energy: -101.623909 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -272.753005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.898598 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -87.065 Base-Backbone interact. energy: -2.268 local terms energy: -100.456492 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -284.568846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.568846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.568846 (E_RNA) where: Base-Base interactions energy: -175.773 where: short stacking energy: -82.798 Base-Backbone interact. energy: -1.901 local terms energy: -106.894914 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -247.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053002 (E_RNA) where: Base-Base interactions energy: -158.122 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.126 local terms energy: -89.804523 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -17.087 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -226.930544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.930544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.944008 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.466 local terms energy: -89.225608 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -237.516965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.516965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.653859 (E_RNA) where: Base-Base interactions energy: -151.625 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.233 local terms energy: -85.796080 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -210.445577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.561252 (E_RNA) where: Base-Base interactions energy: -135.157 where: short stacking energy: -77.923 Base-Backbone interact. energy: 3.569 local terms energy: -78.973015 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -348.062422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.132706 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.744 local terms energy: -101.753370 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -295.271440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.271440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.362752 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -86.733 Base-Backbone interact. energy: -1.248 local terms energy: -110.146300 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -304.363094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.363094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.555122 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -116.512 Base-Backbone interact. energy: -1.171 local terms energy: -119.260188 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -287.944474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.944474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.944474 (E_RNA) where: Base-Base interactions energy: -186.658 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.089 local terms energy: -101.198099 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -294.347747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.347747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.347747 (E_RNA) where: Base-Base interactions energy: -193.498 where: short stacking energy: -97.181 Base-Backbone interact. energy: 0.444 local terms energy: -101.293425 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -244.898759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.898759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.903663 (E_RNA) where: Base-Base interactions energy: -149.966 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.162 local terms energy: -94.776496 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -246.992018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.992018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.021878 (E_RNA) where: Base-Base interactions energy: -149.060 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.107 local terms energy: -97.854718 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -250.916192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.916192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.951552 (E_RNA) where: Base-Base interactions energy: -152.737 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.542 local terms energy: -97.671744 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -254.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.467225 (E_RNA) where: Base-Base interactions energy: -160.208 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.416 local terms energy: -93.842948 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -205.616405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.616405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.946354 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -68.286 Base-Backbone interact. energy: -0.415 local terms energy: -91.727613 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -15.690 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -340.701768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.701768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.701768 (E_RNA) where: Base-Base interactions energy: -229.816 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.770 local terms energy: -110.116228 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -325.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.322691 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.345 local terms energy: -110.852444 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -28.842 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -299.349855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.349855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.349855 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.106 local terms energy: -115.430018 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -298.632090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.632090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.694097 (E_RNA) where: Base-Base interactions energy: -182.968 where: short stacking energy: -94.912 Base-Backbone interact. energy: -0.109 local terms energy: -115.616743 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -279.818359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.818359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852015 (E_RNA) where: Base-Base interactions energy: -185.212 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.269 local terms energy: -94.371324 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -264.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.062667 (E_RNA) where: Base-Base interactions energy: -173.384 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.994 local terms energy: -89.684186 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -248.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.995388 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -69.584 Base-Backbone interact. energy: 0.181 local terms energy: -91.309236 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -262.710456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.710456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.731717 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.777 local terms energy: -101.379999 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -236.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.589488 (E_RNA) where: Base-Base interactions energy: -150.146 where: short stacking energy: -79.161 Base-Backbone interact. energy: 1.294 local terms energy: -87.737254 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -205.536476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.014484 (E_RNA) where: Base-Base interactions energy: -121.013 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.023 local terms energy: -84.978529 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -12.165 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -335.754455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.814809 (E_RNA) where: Base-Base interactions energy: -215.029 where: short stacking energy: -100.246 Base-Backbone interact. energy: -3.020 local terms energy: -117.765779 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -309.335984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.388477 (E_RNA) where: Base-Base interactions energy: -198.573 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.223 local terms energy: -110.592231 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -302.065066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.084343 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -104.377 Base-Backbone interact. energy: 1.292 local terms energy: -111.577500 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -291.235947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.235947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329563 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.272 local terms energy: -102.905290 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -16.180 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -281.061035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.061035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.061035 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.160 local terms energy: -104.407221 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -257.961819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.961819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.110782 (E_RNA) where: Base-Base interactions energy: -166.763 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.129 local terms energy: -91.218300 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -256.475675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.719285 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.296 local terms energy: -88.798028 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -256.697740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697740 (E_RNA) where: Base-Base interactions energy: -172.687 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.062 local terms energy: -83.948684 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -212.648206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.648206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781807 (E_RNA) where: Base-Base interactions energy: -139.281 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.239 local terms energy: -73.261596 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -229.416165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.416165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.474011 (E_RNA) where: Base-Base interactions energy: -143.186 where: short stacking energy: -58.983 Base-Backbone interact. energy: -1.158 local terms energy: -85.129821 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -338.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.558680 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -100.444 Base-Backbone interact. energy: -1.008 local terms energy: -113.515234 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.932 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -328.520734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719131 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.414 local terms energy: -117.020632 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -293.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050550 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -86.893 Base-Backbone interact. energy: 0.204 local terms energy: -104.284804 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -18.652 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -298.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546807 (E_RNA) where: Base-Base interactions energy: -181.300 where: short stacking energy: -90.242 Base-Backbone interact. energy: 0.204 local terms energy: -117.451472 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -289.150485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.192298 (E_RNA) where: Base-Base interactions energy: -186.870 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.832 local terms energy: -101.490720 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -247.694989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.736554 (E_RNA) where: Base-Base interactions energy: -156.939 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.252 local terms energy: -90.544914 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -241.770151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.770151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.954280 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -70.175 Base-Backbone interact. energy: 0.377 local terms energy: -93.994077 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -230.500780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.500780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.705700 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.262 local terms energy: -88.582433 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -204.652520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.652520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.738801 (E_RNA) where: Base-Base interactions energy: -115.277 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.275 local terms energy: -89.186905 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -215.546687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546687 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.321 local terms energy: -70.456547 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -326.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484887 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.796 local terms energy: -113.394782 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -312.835955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.835955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.835955 (E_RNA) where: Base-Base interactions energy: -199.936 where: short stacking energy: -106.181 Base-Backbone interact. energy: 0.394 local terms energy: -113.293980 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -290.852516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.852516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863531 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.074 local terms energy: -104.113603 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -298.715369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.715369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.736456 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -98.326 Base-Backbone interact. energy: -0.875 local terms energy: -100.074060 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -277.035613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.180374 (E_RNA) where: Base-Base interactions energy: -179.138 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.574 local terms energy: -97.468345 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -258.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678999 (E_RNA) where: Base-Base interactions energy: -165.129 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.138 local terms energy: -93.411865 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -253.428836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.428836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.428836 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.206 local terms energy: -78.472667 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -232.782191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.782191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.873256 (E_RNA) where: Base-Base interactions energy: -147.022 where: short stacking energy: -76.476 Base-Backbone interact. energy: 0.413 local terms energy: -86.264631 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -16.650 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -208.402637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.402637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.593824 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.252 local terms energy: -78.805484 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -6.877 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -213.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.635877 (E_RNA) where: Base-Base interactions energy: -125.505 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.096 local terms energy: -88.034244 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -335.652938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.652938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.679472 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.522 local terms energy: -112.599843 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -317.879354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.879354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.939411 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -102.533 Base-Backbone interact. energy: -0.175 local terms energy: -116.894599 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -297.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.268835 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.008 local terms energy: -109.965739 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -286.461075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.461075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.697592 (E_RNA) where: Base-Base interactions energy: -190.010 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.277 local terms energy: -96.410823 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -294.260418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.260418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.562347 (E_RNA) where: Base-Base interactions energy: -188.154 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.231 local terms energy: -106.178035 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -254.586346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.586346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.635059 (E_RNA) where: Base-Base interactions energy: -173.771 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.967 local terms energy: -79.897764 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -251.005661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.005661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.079072 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.598 local terms energy: -104.524130 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -236.211588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.211588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.330844 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.022 local terms energy: -90.233100 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -13.173 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -204.320943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.320943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385158 (E_RNA) where: Base-Base interactions energy: -128.044 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.654 local terms energy: -75.686944 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -224.504763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.504763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.504763 (E_RNA) where: Base-Base interactions energy: -149.362 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.366 local terms energy: -74.777053 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: -0.000 (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: 104 Temperature: 0.900000 Total energy: -346.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.575644 (E_RNA) where: Base-Base interactions energy: -238.383 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.453 local terms energy: -107.739576 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -23.377 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -302.979469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.979469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.989138 (E_RNA) where: Base-Base interactions energy: -190.771 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.102 local terms energy: -112.116305 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -300.446892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.505443 (E_RNA) where: Base-Base interactions energy: -192.498 where: short stacking energy: -89.016 Base-Backbone interact. energy: -1.401 local terms energy: -106.606033 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -289.851795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.857379 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -81.680 Base-Backbone interact. energy: 0.777 local terms energy: -102.714602 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -271.274572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.274572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274572 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -86.804 Base-Backbone interact. energy: -1.231 local terms energy: -103.714566 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -283.053042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.053042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.053042 (E_RNA) where: Base-Base interactions energy: -180.811 where: short stacking energy: -84.018 Base-Backbone interact. energy: -0.272 local terms energy: -101.970153 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -251.951848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.951848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.086089 (E_RNA) where: Base-Base interactions energy: -154.208 where: short stacking energy: -71.177 Base-Backbone interact. energy: 2.597 local terms energy: -100.476083 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -241.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.898431 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.289 local terms energy: -87.049705 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -221.110123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.110123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.110123 (E_RNA) where: Base-Base interactions energy: -135.478 where: short stacking energy: -61.405 Base-Backbone interact. energy: -1.874 local terms energy: -83.758459 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -205.084118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.084118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.189050 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -50.343 Base-Backbone interact. energy: -0.528 local terms energy: -82.608858 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -340.577668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.577668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.606921 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.248 local terms energy: -112.078595 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -306.906176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.906176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050497 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -83.081 Base-Backbone interact. energy: -1.319 local terms energy: -109.301289 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -18.959 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -291.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.168752 (E_RNA) where: Base-Base interactions energy: -184.573 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.920 local terms energy: -105.675520 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -301.420658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.420658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.420658 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.908 local terms energy: -109.312637 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -281.360889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.360889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.762596 (E_RNA) where: Base-Base interactions energy: -177.143 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.300 local terms energy: -104.319526 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -251.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.140516 (E_RNA) where: Base-Base interactions energy: -162.440 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.772 local terms energy: -88.928019 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -249.076499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.076499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.113391 (E_RNA) where: Base-Base interactions energy: -149.693 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.245 local terms energy: -99.175230 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -225.372485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.531355 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.187 local terms energy: -71.175655 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -219.034395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.034395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.205059 (E_RNA) where: Base-Base interactions energy: -131.821 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.092 local terms energy: -87.292665 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -242.513349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.746704 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.202 local terms energy: -78.471520 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -340.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202877 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.087 local terms energy: -115.998131 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -304.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380750 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.124 local terms energy: -116.539928 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -307.025300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.025300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050820 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -96.808 Base-Backbone interact. energy: -1.244 local terms energy: -100.271209 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -279.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.211678 (E_RNA) where: Base-Base interactions energy: -175.108 where: short stacking energy: -83.841 Base-Backbone interact. energy: 1.785 local terms energy: -106.888568 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -281.443148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.443148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.518978 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.020 local terms energy: -94.697968 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -279.697111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.913085 (E_RNA) where: Base-Base interactions energy: -186.238 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.719 local terms energy: -92.955672 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -246.323762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.323762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362046 (E_RNA) where: Base-Base interactions energy: -156.783 where: short stacking energy: -73.680 Base-Backbone interact. energy: -0.413 local terms energy: -89.166533 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -233.716312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.716312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855276 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.347 local terms energy: -86.988537 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -229.533428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580512 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -70.627 Base-Backbone interact. energy: -1.082 local terms energy: -87.965074 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -218.767340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.991221 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.270 local terms energy: -80.912786 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -346.180038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.180038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.232338 (E_RNA) where: Base-Base interactions energy: -238.236 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.388 local terms energy: -107.608291 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -310.505882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.505882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536012 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -109.147 Base-Backbone interact. energy: -0.043 local terms energy: -122.402288 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -291.803399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.803399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.848845 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.148 local terms energy: -94.148322 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -287.004556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.004556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.126525 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.358 local terms energy: -93.770751 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -263.791285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.791285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.258722 (E_RNA) where: Base-Base interactions energy: -159.813 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.109 local terms energy: -104.336913 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -288.615847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.615847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.615847 (E_RNA) where: Base-Base interactions energy: -168.996 where: short stacking energy: -90.209 Base-Backbone interact. energy: -1.854 local terms energy: -117.765847 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -267.546107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.546107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.546107 (E_RNA) where: Base-Base interactions energy: -171.734 where: short stacking energy: -68.997 Base-Backbone interact. energy: 0.820 local terms energy: -96.632506 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -255.687748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.687748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.929231 (E_RNA) where: Base-Base interactions energy: -162.181 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.319 local terms energy: -93.428993 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -230.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.220070 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.223 local terms energy: -83.693909 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -200.563620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.701203 (E_RNA) where: Base-Base interactions energy: -115.519 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.361 local terms energy: -84.821873 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -345.134647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.134647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.134647 (E_RNA) where: Base-Base interactions energy: -225.397 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.352 local terms energy: -119.385184 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -307.940276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.940276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.945766 (E_RNA) where: Base-Base interactions energy: -193.334 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.680 local terms energy: -113.931494 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -288.528518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.528518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.660255 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -89.358 Base-Backbone interact. energy: 0.201 local terms energy: -109.767393 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -287.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912109 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.745 local terms energy: -103.971062 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -265.316516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.316516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510630 (E_RNA) where: Base-Base interactions energy: -169.359 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.511 local terms energy: -95.640480 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -15.188 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -265.001172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.001172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.031833 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -88.982 Base-Backbone interact. energy: -1.184 local terms energy: -92.332654 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -257.666458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.666458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.938907 (E_RNA) where: Base-Base interactions energy: -153.562 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.406 local terms energy: -103.971034 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -18.642 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -233.030435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.030435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.052864 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.411 local terms energy: -79.646789 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -222.627497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.627497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.717997 (E_RNA) where: Base-Base interactions energy: -138.312 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.287 local terms energy: -84.119107 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -6.032 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -196.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031320 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -64.618 Base-Backbone interact. energy: -1.253 local terms energy: -77.724548 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -353.530339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.530339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594931 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -117.756 Base-Backbone interact. energy: 0.109 local terms energy: -123.265047 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -28.131 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -302.325157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.343333 (E_RNA) where: Base-Base interactions energy: -177.172 where: short stacking energy: -103.896 Base-Backbone interact. energy: -0.149 local terms energy: -125.023142 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -309.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345229 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.344 local terms energy: -128.095313 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -282.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.789307 (E_RNA) where: Base-Base interactions energy: -178.863 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.386 local terms energy: -103.540157 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -281.834786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.834786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.958024 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -84.301 Base-Backbone interact. energy: 0.732 local terms energy: -98.164683 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -271.187480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.187480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.273257 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.655 local terms energy: -92.029200 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -266.563346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.563346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.813998 (E_RNA) where: Base-Base interactions energy: -168.283 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.664 local terms energy: -97.867199 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -244.333951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.333951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.333951 (E_RNA) where: Base-Base interactions energy: -159.307 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.310 local terms energy: -84.717525 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -216.724689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.724689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786137 (E_RNA) where: Base-Base interactions energy: -139.851 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.140 local terms energy: -77.795017 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -190.545165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.545165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.934581 (E_RNA) where: Base-Base interactions energy: -108.630 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.597 local terms energy: -81.707482 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -346.048735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.048735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.082286 (E_RNA) where: Base-Base interactions energy: -222.772 where: short stacking energy: -109.271 Base-Backbone interact. energy: 0.024 local terms energy: -123.333837 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -301.813407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.880033 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.446 local terms energy: -100.781818 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -288.272107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.272107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333060 (E_RNA) where: Base-Base interactions energy: -180.954 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.079 local terms energy: -107.299988 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -290.585962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.585962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.700315 (E_RNA) where: Base-Base interactions energy: -179.780 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.800 local terms energy: -110.120276 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -285.910564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.910564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.000889 (E_RNA) where: Base-Base interactions energy: -177.636 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.433 local terms energy: -107.931565 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -22.333 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: 110 Temperature: 1.150000 Total energy: -261.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.430618 (E_RNA) where: Base-Base interactions energy: -160.419 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.507 local terms energy: -100.504003 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -243.131778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.131778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.145594 (E_RNA) where: Base-Base interactions energy: -154.120 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.174 local terms energy: -88.850827 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -240.503686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.503686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.623952 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -62.407 Base-Backbone interact. energy: -1.592 local terms energy: -85.479906 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -10.401 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -221.608013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.608013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.612928 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.489 local terms energy: -76.222683 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -193.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.609223 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -49.372 Base-Backbone interact. energy: -0.170 local terms energy: -85.569737 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -353.612106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.632624 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -112.092 Base-Backbone interact. energy: 0.618 local terms energy: -119.646417 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -27.596 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -316.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310147 (E_RNA) where: Base-Base interactions energy: -191.183 where: short stacking energy: -93.606 Base-Backbone interact. energy: -2.322 local terms energy: -122.805691 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -28.705 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -301.437838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.452400 (E_RNA) where: Base-Base interactions energy: -196.119 where: short stacking energy: -99.955 Base-Backbone interact. energy: 1.631 local terms energy: -106.965378 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -294.225670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.225670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.225670 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -94.058 Base-Backbone interact. energy: 0.035 local terms energy: -109.454491 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -285.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176900 (E_RNA) where: Base-Base interactions energy: -178.492 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.701 local terms energy: -105.983385 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -20.866 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -258.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.249779 (E_RNA) where: Base-Base interactions energy: -154.259 where: short stacking energy: -73.762 Base-Backbone interact. energy: 0.384 local terms energy: -104.374841 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -265.142886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.142886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.310929 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.002 local terms energy: -107.200361 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -247.359372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.359372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.359372 (E_RNA) where: Base-Base interactions energy: -155.676 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.252 local terms energy: -91.431682 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -234.269442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.269442 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.011 local terms energy: -84.134125 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -209.671742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.671742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.743879 (E_RNA) where: Base-Base interactions energy: -123.056 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.155 local terms energy: -86.533391 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -352.281338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.281338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403947 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.237 local terms energy: -116.526142 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -25.930 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -308.846658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.915365 (E_RNA) where: Base-Base interactions energy: -186.787 where: short stacking energy: -102.030 Base-Backbone interact. energy: -1.978 local terms energy: -120.149882 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -297.908392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.908392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968221 (E_RNA) where: Base-Base interactions energy: -190.982 where: short stacking energy: -91.021 Base-Backbone interact. energy: -1.822 local terms energy: -105.163941 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -295.611916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.939922 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.474 local terms energy: -110.611508 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -282.669532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.835104 (E_RNA) where: Base-Base interactions energy: -176.384 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.105 local terms energy: -106.346225 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -279.965991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965991 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.365 local terms energy: -88.969706 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -244.222281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.327618 (E_RNA) where: Base-Base interactions energy: -149.848 where: short stacking energy: -75.927 Base-Backbone interact. energy: 0.273 local terms energy: -94.752688 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -241.492806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.492806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646290 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.397 local terms energy: -92.513740 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -237.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375165 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.100 local terms energy: -93.984097 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -203.554098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.554098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.562924 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -60.630 Base-Backbone interact. energy: 0.261 local terms energy: -94.758379 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -349.479357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680615 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.710 local terms energy: -118.687967 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -323.851081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.857227 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -105.159 Base-Backbone interact. energy: -0.203 local terms energy: -102.908169 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -286.277156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.277156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294707 (E_RNA) where: Base-Base interactions energy: -177.319 where: short stacking energy: -102.493 Base-Backbone interact. energy: -0.355 local terms energy: -108.620200 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -304.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.223416 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.348 local terms energy: -113.130882 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -260.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.480925 (E_RNA) where: Base-Base interactions energy: -159.888 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.425 local terms energy: -100.167293 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -250.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.319041 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.304 local terms energy: -99.088409 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -259.836963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.836963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.836963 (E_RNA) where: Base-Base interactions energy: -171.525 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.088 local terms energy: -88.223303 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -250.453616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.513622 (E_RNA) where: Base-Base interactions energy: -164.261 where: short stacking energy: -79.926 Base-Backbone interact. energy: 0.319 local terms energy: -86.571565 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -207.282820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.282820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.289192 (E_RNA) where: Base-Base interactions energy: -123.046 where: short stacking energy: -66.045 Base-Backbone interact. energy: 0.463 local terms energy: -84.706192 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -207.159714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.159714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315638 (E_RNA) where: Base-Base interactions energy: -116.925 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.966 local terms energy: -89.424210 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -358.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.251435 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -103.641 Base-Backbone interact. energy: -1.116 local terms energy: -115.306961 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -336.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.393539 (E_RNA) where: Base-Base interactions energy: -213.587 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.471 local terms energy: -122.335809 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -307.118856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.118856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.241739 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.159 local terms energy: -109.666097 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -277.420369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.606732 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.460 local terms energy: -102.723850 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -269.976794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.976794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.009250 (E_RNA) where: Base-Base interactions energy: -169.076 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.103 local terms energy: -100.830898 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -262.865499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.865499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.865499 (E_RNA) where: Base-Base interactions energy: -162.701 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.221 local terms energy: -99.943483 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -240.492234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.780573 (E_RNA) where: Base-Base interactions energy: -160.754 where: short stacking energy: -77.283 Base-Backbone interact. energy: -1.693 local terms energy: -78.333038 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -16.384 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -248.424306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.424306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.542756 (E_RNA) where: Base-Base interactions energy: -155.882 where: short stacking energy: -73.843 Base-Backbone interact. energy: 1.222 local terms energy: -93.882883 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -201.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.779641 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -60.103 Base-Backbone interact. energy: 1.829 local terms energy: -74.686284 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -217.099478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.219317 (E_RNA) where: Base-Base interactions energy: -142.133 where: short stacking energy: -64.442 Base-Backbone interact. energy: 0.178 local terms energy: -75.264502 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -349.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306740 (E_RNA) where: Base-Base interactions energy: -228.145 where: short stacking energy: -110.189 Base-Backbone interact. energy: 1.099 local terms energy: -122.260550 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -328.565350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.565350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.913572 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.751 local terms energy: -119.080211 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -301.043266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144799 (E_RNA) where: Base-Base interactions energy: -198.683 where: short stacking energy: -95.159 Base-Backbone interact. energy: 2.531 local terms energy: -104.992013 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -285.556673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.556673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.558017 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -100.838 Base-Backbone interact. energy: 3.664 local terms energy: -106.580164 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -278.504297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.504297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504297 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.042 local terms energy: -94.554035 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -257.144707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.376671 (E_RNA) where: Base-Base interactions energy: -163.775 where: short stacking energy: -79.488 Base-Backbone interact. energy: -0.215 local terms energy: -93.386414 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -226.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.658199 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -67.448 Base-Backbone interact. energy: -1.804 local terms energy: -99.326347 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -15.847 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -208.146309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.146309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.466911 (E_RNA) where: Base-Base interactions energy: -122.315 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.585 local terms energy: -85.567127 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -217.225951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.440213 (E_RNA) where: Base-Base interactions energy: -143.508 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.196 local terms energy: -73.736789 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -200.193260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.193260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.193260 (E_RNA) where: Base-Base interactions energy: -122.257 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.328 local terms energy: -77.608188 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -353.416916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.416916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.460982 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.053 local terms energy: -114.479555 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -342.901141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.901141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963842 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.391 local terms energy: -120.480937 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -302.122791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.165928 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.650 local terms energy: -107.797425 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -280.371812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.371812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.549920 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.167 local terms energy: -115.469657 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -268.693810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.693810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.723181 (E_RNA) where: Base-Base interactions energy: -182.264 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.138 local terms energy: -86.320421 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -252.192091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.192091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.320856 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -80.574 Base-Backbone interact. energy: 0.054 local terms energy: -88.110906 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -228.016174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.187240 (E_RNA) where: Base-Base interactions energy: -136.071 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.263 local terms energy: -91.853995 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -218.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.096563 (E_RNA) where: Base-Base interactions energy: -134.514 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.889 local terms energy: -82.693790 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -214.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.607435 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -68.089 Base-Backbone interact. energy: 0.566 local terms energy: -79.346849 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -204.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.515222 (E_RNA) where: Base-Base interactions energy: -125.588 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.505 local terms energy: -78.421583 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 0.900000 Total energy: -359.799462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.826187 (E_RNA) where: Base-Base interactions energy: -247.271 where: short stacking energy: -107.107 Base-Backbone interact. energy: 0.220 local terms energy: -112.775340 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -340.336998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.336998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.337291 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.191 local terms energy: -117.035311 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -286.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.223915 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -86.110 Base-Backbone interact. energy: 1.900 local terms energy: -105.734149 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -279.549640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549640 (E_RNA) where: Base-Base interactions energy: -172.319 where: short stacking energy: -93.855 Base-Backbone interact. energy: 0.021 local terms energy: -107.252140 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -288.432856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.486215 (E_RNA) where: Base-Base interactions energy: -180.317 where: short stacking energy: -86.368 Base-Backbone interact. energy: 0.918 local terms energy: -109.087061 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -270.559277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.559277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.559277 (E_RNA) where: Base-Base interactions energy: -168.943 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.425 local terms energy: -101.191314 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -261.700870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.700870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732309 (E_RNA) where: Base-Base interactions energy: -169.283 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.532 local terms energy: -91.916790 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -230.374878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.374878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.409914 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.283 local terms energy: -79.044849 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -199.141367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.141367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.175708 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -58.413 Base-Backbone interact. energy: 2.087 local terms energy: -71.556385 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -5.810 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -225.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.496260 (E_RNA) where: Base-Base interactions energy: -138.724 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.723 local terms energy: -86.048723 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -326.996033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.996033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047710 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.181 local terms energy: -110.404535 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -321.188653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.188653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.188653 (E_RNA) where: Base-Base interactions energy: -221.344 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.697 local terms energy: -99.148061 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -304.622886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.622886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680112 (E_RNA) where: Base-Base interactions energy: -190.037 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.743 local terms energy: -113.900045 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -279.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.139262 (E_RNA) where: Base-Base interactions energy: -179.124 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.281 local terms energy: -100.734705 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -287.926912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.943830 (E_RNA) where: Base-Base interactions energy: -179.062 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.710 local terms energy: -108.172034 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -257.410591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.410591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.454109 (E_RNA) where: Base-Base interactions energy: -176.046 where: short stacking energy: -81.470 Base-Backbone interact. energy: 0.049 local terms energy: -81.457153 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -261.303221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337240 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -71.450 Base-Backbone interact. energy: 0.702 local terms energy: -102.509720 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -223.366516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.366516 (E_RNA) where: Base-Base interactions energy: -136.508 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.255 local terms energy: -86.603644 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -222.569975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.569975 (E_RNA) where: Base-Base interactions energy: -132.619 where: short stacking energy: -61.997 Base-Backbone interact. energy: -0.477 local terms energy: -89.474169 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -184.369764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.454090 (E_RNA) where: Base-Base interactions energy: -103.618 where: short stacking energy: -47.168 Base-Backbone interact. energy: -1.842 local terms energy: -78.993834 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -330.760952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.760952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.821481 (E_RNA) where: Base-Base interactions energy: -212.737 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.192 local terms energy: -117.892483 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -318.970129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.970129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.028902 (E_RNA) where: Base-Base interactions energy: -218.230 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.067 local terms energy: -100.731017 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -302.530289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.530289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.541173 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.251 local terms energy: -102.995806 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -277.974821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.974821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.985937 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -97.495 Base-Backbone interact. energy: -1.290 local terms energy: -108.385641 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -254.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.178429 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -75.423 Base-Backbone interact. energy: 0.188 local terms energy: -111.467319 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -23.423 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -246.014804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.014804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041271 (E_RNA) where: Base-Base interactions energy: -153.544 where: short stacking energy: -79.845 Base-Backbone interact. energy: -0.530 local terms energy: -91.966984 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -229.264669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.332981 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.088 local terms energy: -94.215905 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -214.082714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.082714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256124 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -63.517 Base-Backbone interact. energy: 0.029 local terms energy: -83.387766 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -237.824547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.824547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.901519 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.661 local terms energy: -84.994665 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -199.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426910 (E_RNA) where: Base-Base interactions energy: -117.732 where: short stacking energy: -62.770 Base-Backbone interact. energy: -0.175 local terms energy: -81.520530 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -367.825008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875999 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -120.051 Base-Backbone interact. energy: 0.278 local terms energy: -110.778123 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -321.987926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.144749 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.074 local terms energy: -118.519407 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -311.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.568445 (E_RNA) where: Base-Base interactions energy: -193.851 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.184 local terms energy: -117.533480 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -284.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716490 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.047 local terms energy: -95.350552 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -278.991179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104191 (E_RNA) where: Base-Base interactions energy: -169.532 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.259 local terms energy: -109.312851 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -283.688437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.688437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.701548 (E_RNA) where: Base-Base interactions energy: -180.297 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.086 local terms energy: -103.318836 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -217.692890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.692890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.876386 (E_RNA) where: Base-Base interactions energy: -144.494 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.563 local terms energy: -72.820215 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -222.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.965169 (E_RNA) where: Base-Base interactions energy: -153.496 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.359 local terms energy: -69.110267 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -190.479484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.479484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.479484 (E_RNA) where: Base-Base interactions energy: -120.821 where: short stacking energy: -58.517 Base-Backbone interact. energy: -0.005 local terms energy: -69.653543 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -253.886928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.886928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190430 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.613 local terms energy: -77.978224 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -372.441565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.441565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.466608 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -114.442 Base-Backbone interact. energy: -0.263 local terms energy: -119.972730 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -323.830280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.830280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.830280 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.132 local terms energy: -123.311151 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -304.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.669438 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.395 local terms energy: -115.537906 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -282.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948864 (E_RNA) where: Base-Base interactions energy: -170.871 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.312 local terms energy: -111.766074 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -27.038 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -275.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.178294 (E_RNA) where: Base-Base interactions energy: -162.264 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.630 local terms energy: -112.284554 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -20.264 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -275.631915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.631915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.727569 (E_RNA) where: Base-Base interactions energy: -175.634 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.129 local terms energy: -99.964450 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -225.187476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.187476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.187476 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.203 local terms energy: -88.945972 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -225.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.617248 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -68.447 Base-Backbone interact. energy: 0.062 local terms energy: -79.015676 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -211.025712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.025712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.044350 (E_RNA) where: Base-Base interactions energy: -132.842 where: short stacking energy: -55.070 Base-Backbone interact. energy: -1.110 local terms energy: -77.093034 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -233.582204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.582204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.752606 (E_RNA) where: Base-Base interactions energy: -150.383 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.755 local terms energy: -82.615079 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -2.375 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -346.054672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.054672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173434 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.241 local terms energy: -109.981624 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -312.066386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.066386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.135069 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.573 local terms energy: -118.997625 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -307.681391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.681391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.712449 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.109 local terms energy: -117.069836 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -291.040432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.100890 (E_RNA) where: Base-Base interactions energy: -184.771 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.689 local terms energy: -105.640960 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -262.207725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.207725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.239065 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.515 local terms energy: -99.599966 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -252.774587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.774587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.908067 (E_RNA) where: Base-Base interactions energy: -156.843 where: short stacking energy: -80.998 Base-Backbone interact. energy: -0.319 local terms energy: -95.745760 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -257.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802456 (E_RNA) where: Base-Base interactions energy: -157.873 where: short stacking energy: -84.577 Base-Backbone interact. energy: 0.847 local terms energy: -100.776323 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -225.812728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.918908 (E_RNA) where: Base-Base interactions energy: -140.868 where: short stacking energy: -66.107 Base-Backbone interact. energy: -1.162 local terms energy: -83.889029 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -221.198933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496830 (E_RNA) where: Base-Base interactions energy: -133.733 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.133 local terms energy: -87.630915 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -192.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.492014 (E_RNA) where: Base-Base interactions energy: -106.180 where: short stacking energy: -40.747 Base-Backbone interact. energy: -1.090 local terms energy: -85.221739 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -357.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.315966 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.287 local terms energy: -115.072982 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -320.009419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.157577 (E_RNA) where: Base-Base interactions energy: -193.412 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.280 local terms energy: -126.465577 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -313.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.310336 (E_RNA) where: Base-Base interactions energy: -197.540 where: short stacking energy: -104.896 Base-Backbone interact. energy: -1.361 local terms energy: -114.409005 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -264.689003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.689003 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -92.611 Base-Backbone interact. energy: 1.264 local terms energy: -97.369551 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -273.460891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.460891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478190 (E_RNA) where: Base-Base interactions energy: -174.100 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.458 local terms energy: -98.920677 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -252.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.499027 (E_RNA) where: Base-Base interactions energy: -158.453 where: short stacking energy: -70.264 Base-Backbone interact. energy: -1.363 local terms energy: -92.682523 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -227.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245084 (E_RNA) where: Base-Base interactions energy: -134.546 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.187 local terms energy: -92.512210 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -222.518481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.518481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.657408 (E_RNA) where: Base-Base interactions energy: -144.035 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.680 local terms energy: -77.942598 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -226.658118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726246 (E_RNA) where: Base-Base interactions energy: -148.340 where: short stacking energy: -62.894 Base-Backbone interact. energy: -0.247 local terms energy: -78.139539 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -204.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.301236 (E_RNA) where: Base-Base interactions energy: -127.553 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.125 local terms energy: -77.623253 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -5.508 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -332.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.453486 (E_RNA) where: Base-Base interactions energy: -207.492 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.037 local terms energy: -124.925135 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -350.078718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.255453 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.189 local terms energy: -109.974658 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -21.756 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -319.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250735 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.199 local terms energy: -117.317810 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -279.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219610 (E_RNA) where: Base-Base interactions energy: -172.548 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.699 local terms energy: -105.973363 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -280.578822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.578822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.689559 (E_RNA) where: Base-Base interactions energy: -179.271 where: short stacking energy: -79.305 Base-Backbone interact. energy: -0.505 local terms energy: -100.913501 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -263.980185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.980185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.980185 (E_RNA) where: Base-Base interactions energy: -176.020 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.586 local terms energy: -87.374577 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -222.710906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.710906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189468 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.871 local terms energy: -83.284324 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -241.525823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.525823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.525823 (E_RNA) where: Base-Base interactions energy: -158.022 where: short stacking energy: -87.548 Base-Backbone interact. energy: -1.009 local terms energy: -82.494973 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -220.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.829127 (E_RNA) where: Base-Base interactions energy: -141.791 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.380 local terms energy: -78.658209 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -12.184 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -222.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387239 (E_RNA) where: Base-Base interactions energy: -127.376 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.773 local terms energy: -94.237724 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -336.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923072 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -110.418 Base-Backbone interact. energy: -0.154 local terms energy: -127.850738 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -355.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685433 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.752 local terms energy: -112.650001 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -298.073558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.222473 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -83.493 Base-Backbone interact. energy: 0.522 local terms energy: -112.067490 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -282.054564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.054564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.100048 (E_RNA) where: Base-Base interactions energy: -185.140 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.246 local terms energy: -96.713963 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -273.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.273801 (E_RNA) where: Base-Base interactions energy: -171.871 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.005 local terms energy: -101.397724 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -27.716 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -236.534256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.534256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.534256 (E_RNA) where: Base-Base interactions energy: -138.840 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.970 local terms energy: -96.724672 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -257.292496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.292496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.292496 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.334 local terms energy: -95.335040 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: -0.000 (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: 125 Temperature: 1.250000 Total energy: -228.546760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.546760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628512 (E_RNA) where: Base-Base interactions energy: -143.347 where: short stacking energy: -64.201 Base-Backbone interact. energy: -2.493 local terms energy: -82.788641 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -215.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.052352 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -62.335 Base-Backbone interact. energy: 0.167 local terms energy: -72.348279 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -199.625921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.625921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749445 (E_RNA) where: Base-Base interactions energy: -113.897 where: short stacking energy: -48.795 Base-Backbone interact. energy: 0.821 local terms energy: -86.673507 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -356.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.436110 (E_RNA) where: Base-Base interactions energy: -246.679 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.611 local terms energy: -109.146529 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -329.296556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.296556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327837 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.344 local terms energy: -113.984789 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -297.072625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.072625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247073 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.522 local terms energy: -106.611139 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -274.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.391289 (E_RNA) where: Base-Base interactions energy: -176.746 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.192 local terms energy: -97.453334 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -273.076616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.076616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.139221 (E_RNA) where: Base-Base interactions energy: -180.369 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.479 local terms energy: -92.290990 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -229.211979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.232439 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -62.732 Base-Backbone interact. energy: 0.455 local terms energy: -90.070335 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -234.839096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.839096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317679 (E_RNA) where: Base-Base interactions energy: -146.558 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.090 local terms energy: -88.670308 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -225.098234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.098234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.442963 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.162 local terms energy: -86.136253 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -15.931 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -203.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.029680 (E_RNA) where: Base-Base interactions energy: -120.358 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.666 local terms energy: -83.005593 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -209.677582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699154 (E_RNA) where: Base-Base interactions energy: -139.847 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.396 local terms energy: -69.455495 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -351.431174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.444067 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -109.794 Base-Backbone interact. energy: 0.717 local terms energy: -107.466862 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -333.998471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.130153 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.039 local terms energy: -116.311073 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -29.594 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -306.097849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.097849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.097849 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.335 local terms energy: -115.767158 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -281.925682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.925682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.937642 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.329 local terms energy: -96.011828 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -266.587627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.653920 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -71.691 Base-Backbone interact. energy: -1.079 local terms energy: -103.115937 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -233.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087644 (E_RNA) where: Base-Base interactions energy: -137.519 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.253 local terms energy: -95.315855 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -231.612849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738010 (E_RNA) where: Base-Base interactions energy: -147.212 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.120 local terms energy: -84.406231 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -14.241 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -206.036030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.045765 (E_RNA) where: Base-Base interactions energy: -122.017 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.175 local terms energy: -83.853771 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -214.060323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.060323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.195260 (E_RNA) where: Base-Base interactions energy: -132.906 where: short stacking energy: -72.889 Base-Backbone interact. energy: 0.212 local terms energy: -81.500363 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -205.724086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.724086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.739558 (E_RNA) where: Base-Base interactions energy: -120.044 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.985 local terms energy: -84.710823 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -351.860480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.860480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.881163 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.679 local terms energy: -109.696119 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -21.156 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: 128 Temperature: 0.950000 Total energy: -324.983425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.065965 (E_RNA) where: Base-Base interactions energy: -212.914 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.156 local terms energy: -111.995686 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -25.169 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -301.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.306469 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.091 local terms energy: -96.077521 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -292.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.747504 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.089 local terms energy: -100.660780 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -283.299536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.564780 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.244 local terms energy: -107.286414 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -270.091268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163038 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -83.407 Base-Backbone interact. energy: 0.530 local terms energy: -90.883349 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -224.865445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.865445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.907250 (E_RNA) where: Base-Base interactions energy: -146.713 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.446 local terms energy: -77.748399 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -247.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232371 (E_RNA) where: Base-Base interactions energy: -148.463 where: short stacking energy: -75.055 Base-Backbone interact. energy: 0.044 local terms energy: -98.813212 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -211.956150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.956150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.018718 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -54.330 Base-Backbone interact. energy: -1.520 local terms energy: -79.544733 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -196.601293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.601293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678223 (E_RNA) where: Base-Base interactions energy: -122.388 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.094 local terms energy: -74.195919 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -354.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977567 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -103.753 Base-Backbone interact. energy: -1.470 local terms energy: -107.775542 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -19.192 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -310.104962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.194285 (E_RNA) where: Base-Base interactions energy: -193.025 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.088 local terms energy: -117.082045 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -300.185359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.185359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.185359 (E_RNA) where: Base-Base interactions energy: -211.570 where: short stacking energy: -93.694 Base-Backbone interact. energy: -0.214 local terms energy: -88.401341 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -313.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.046381 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -111.787 Base-Backbone interact. energy: -1.731 local terms energy: -113.916321 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -294.700198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.700198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700198 (E_RNA) where: Base-Base interactions energy: -196.117 where: short stacking energy: -94.006 Base-Backbone interact. energy: 0.397 local terms energy: -98.980313 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -225.659255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.659255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763974 (E_RNA) where: Base-Base interactions energy: -133.491 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.262 local terms energy: -92.010842 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -266.603595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.672490 (E_RNA) where: Base-Base interactions energy: -165.423 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.380 local terms energy: -100.869297 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -231.774018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.004072 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -76.538 Base-Backbone interact. energy: 2.939 local terms energy: -100.174983 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -21.012 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -234.540893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.540893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.681372 (E_RNA) where: Base-Base interactions energy: -152.064 where: short stacking energy: -64.589 Base-Backbone interact. energy: -1.411 local terms energy: -81.206217 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -217.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.988901 (E_RNA) where: Base-Base interactions energy: -136.816 where: short stacking energy: -71.223 Base-Backbone interact. energy: 0.080 local terms energy: -81.253191 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -6.888 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -365.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.565592 (E_RNA) where: Base-Base interactions energy: -250.136 where: short stacking energy: -114.141 Base-Backbone interact. energy: -1.322 local terms energy: -114.107697 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -325.602838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.602838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716970 (E_RNA) where: Base-Base interactions energy: -219.245 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.335 local terms energy: -106.136719 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -323.728404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.728404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893496 (E_RNA) where: Base-Base interactions energy: -205.578 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.054 local terms energy: -118.261168 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -274.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.272143 (E_RNA) where: Base-Base interactions energy: -173.119 where: short stacking energy: -83.136 Base-Backbone interact. energy: -1.298 local terms energy: -99.855105 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -20.160 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: 130 Temperature: 1.100000 Total energy: -290.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.120282 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.305 local terms energy: -92.187483 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -251.708547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.708547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.740555 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.200 local terms energy: -106.752815 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -19.863 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -229.154953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.154953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.154953 (E_RNA) where: Base-Base interactions energy: -135.854 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.094 local terms energy: -93.207127 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -268.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.492895 (E_RNA) where: Base-Base interactions energy: -173.953 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.433 local terms energy: -94.106764 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -227.486438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.486438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.486438 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -61.321 Base-Backbone interact. energy: -1.157 local terms energy: -73.970738 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -204.671289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.521342 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.595 local terms energy: -63.330741 where: bonds (distance) C4'-P energy: -8.781 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -14.046 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: 131 Temperature: 0.900000 Total energy: -366.915254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925582 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -104.180 Base-Backbone interact. energy: -2.483 local terms energy: -110.707147 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -328.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.432429 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.519 local terms energy: -113.620705 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -313.353945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.711837 (E_RNA) where: Base-Base interactions energy: -204.488 where: short stacking energy: -92.495 Base-Backbone interact. energy: -0.203 local terms energy: -109.020762 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -289.679174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.679174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787843 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -77.387 Base-Backbone interact. energy: -1.625 local terms energy: -103.748018 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -305.609250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.609250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684485 (E_RNA) where: Base-Base interactions energy: -196.926 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.858 local terms energy: -107.900738 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -251.653390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.998682 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.526 local terms energy: -91.693605 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -15.921 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -228.533962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.533962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.255654 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.559 local terms energy: -99.966745 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -21.351 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -240.642578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.642578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.794173 (E_RNA) where: Base-Base interactions energy: -142.640 where: short stacking energy: -73.147 Base-Backbone interact. energy: -1.007 local terms energy: -97.147608 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -8.382 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -223.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.596789 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.372 local terms energy: -80.734702 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -224.317577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.317577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.542491 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.085 local terms energy: -87.017417 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -341.241191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.241191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.241191 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -116.030 Base-Backbone interact. energy: -1.086 local terms energy: -127.776263 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -346.820662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.829731 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.708 local terms energy: -108.380021 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -298.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.730662 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.105 local terms energy: -104.556759 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -303.760280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.760280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799557 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.696 local terms energy: -104.399110 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -285.599155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.599155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.619103 (E_RNA) where: Base-Base interactions energy: -188.311 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.945 local terms energy: -96.362429 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -236.297802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313150 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.122 local terms energy: -90.236445 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -248.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.135262 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.102 local terms energy: -90.894758 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.250000 Total energy: -270.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.244693 (E_RNA) where: Base-Base interactions energy: -165.719 where: short stacking energy: -95.177 Base-Backbone interact. energy: -0.144 local terms energy: -104.381645 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -218.750556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960151 (E_RNA) where: Base-Base interactions energy: -127.099 where: short stacking energy: -64.550 Base-Backbone interact. energy: 4.427 local terms energy: -96.288503 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -233.133417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.133417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.211409 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.063 local terms energy: -88.996981 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -332.955368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955368 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.745 local terms energy: -120.264778 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -366.360231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.430334 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.906 local terms energy: -119.221051 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -26.675 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -312.301414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.301414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.376595 (E_RNA) where: Base-Base interactions energy: -203.294 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.218 local terms energy: -108.864933 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -293.754692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.754692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.754692 (E_RNA) where: Base-Base interactions energy: -179.445 where: short stacking energy: -85.587 Base-Backbone interact. energy: -0.774 local terms energy: -113.536049 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -285.062361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.062361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.172642 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.941 local terms energy: -99.722147 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -263.849809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.849809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.124925 (E_RNA) where: Base-Base interactions energy: -160.761 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.247 local terms energy: -103.116931 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -230.041569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.041569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.107913 (E_RNA) where: Base-Base interactions energy: -134.992 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.746 local terms energy: -94.369437 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -251.372346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.372346 (E_RNA) where: Base-Base interactions energy: -157.938 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.094 local terms energy: -93.340272 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -224.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977052 (E_RNA) where: Base-Base interactions energy: -132.526 where: short stacking energy: -68.178 Base-Backbone interact. energy: 0.229 local terms energy: -92.680129 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -214.724815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.724815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.770504 (E_RNA) where: Base-Base interactions energy: -123.298 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.284 local terms energy: -91.188384 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -376.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483454 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -115.382 Base-Backbone interact. energy: -1.019 local terms energy: -126.613973 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.783 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -306.954878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167245 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.350 local terms energy: -117.498655 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -315.397639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.397639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.488284 (E_RNA) where: Base-Base interactions energy: -195.285 where: short stacking energy: -104.678 Base-Backbone interact. energy: -1.009 local terms energy: -119.194227 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -29.898 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -311.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.284626 (E_RNA) where: Base-Base interactions energy: -203.792 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.185 local terms energy: -107.306889 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -264.787620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.787620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.985713 (E_RNA) where: Base-Base interactions energy: -158.474 where: short stacking energy: -76.398 Base-Backbone interact. energy: -0.224 local terms energy: -106.286991 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -246.401671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.401671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.518260 (E_RNA) where: Base-Base interactions energy: -163.992 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.252 local terms energy: -82.274236 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -253.023107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023107 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.126 local terms energy: -101.357656 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -239.668885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.668885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.726807 (E_RNA) where: Base-Base interactions energy: -148.832 where: short stacking energy: -70.443 Base-Backbone interact. energy: 0.484 local terms energy: -91.378675 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -213.409824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.450268 (E_RNA) where: Base-Base interactions energy: -123.252 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.406 local terms energy: -89.792377 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -212.386129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.386129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.559482 (E_RNA) where: Base-Base interactions energy: -126.157 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.384 local terms energy: -86.018712 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -369.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.040880 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -115.411 Base-Backbone interact. energy: 0.174 local terms energy: -116.455006 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -24.201 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: 135 Temperature: 0.950000 Total energy: -306.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.297993 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -101.135 Base-Backbone interact. energy: -0.284 local terms energy: -108.734478 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -302.980346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.038683 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.051 local terms energy: -111.093930 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -292.684043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.684043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.687432 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.758 local terms energy: -99.284059 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -254.843344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.843344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.889180 (E_RNA) where: Base-Base interactions energy: -160.653 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.103 local terms energy: -94.132618 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -260.996103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.996103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.004858 (E_RNA) where: Base-Base interactions energy: -168.934 where: short stacking energy: -70.066 Base-Backbone interact. energy: 3.256 local terms energy: -95.326745 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -242.377260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.377260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592538 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -69.614 Base-Backbone interact. energy: 0.304 local terms energy: -92.591081 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -246.580727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.580727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833431 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.766 local terms energy: -91.590020 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -202.978772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.978772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.208605 (E_RNA) where: Base-Base interactions energy: -115.537 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.574 local terms energy: -88.097817 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -205.319108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.496248 (E_RNA) where: Base-Base interactions energy: -120.864 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.135 local terms energy: -84.497467 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -365.784580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.784580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939152 (E_RNA) where: Base-Base interactions energy: -243.336 where: short stacking energy: -115.906 Base-Backbone interact. energy: -3.935 local terms energy: -118.668868 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -317.175756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.175756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232285 (E_RNA) where: Base-Base interactions energy: -201.084 where: short stacking energy: -111.545 Base-Backbone interact. energy: 0.072 local terms energy: -116.220004 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -297.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.857209 (E_RNA) where: Base-Base interactions energy: -190.011 where: short stacking energy: -100.706 Base-Backbone interact. energy: -0.287 local terms energy: -107.559237 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -284.469967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.469967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.469967 (E_RNA) where: Base-Base interactions energy: -176.486 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.491 local terms energy: -107.492765 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -254.216461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.216461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.241950 (E_RNA) where: Base-Base interactions energy: -159.069 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.134 local terms energy: -95.038504 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -235.285172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.285172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.386003 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -74.405 Base-Backbone interact. energy: -1.078 local terms energy: -84.354701 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -250.144458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.144458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.200578 (E_RNA) where: Base-Base interactions energy: -159.360 where: short stacking energy: -73.794 Base-Backbone interact. energy: -0.822 local terms energy: -90.018886 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -230.716499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.716499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.832840 (E_RNA) where: Base-Base interactions energy: -134.291 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.195 local terms energy: -96.347522 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -227.286679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.286679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329391 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -60.569 Base-Backbone interact. energy: -0.687 local terms energy: -88.478485 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -240.572313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.572313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.572313 (E_RNA) where: Base-Base interactions energy: -160.505 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.522 local terms energy: -79.545554 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -370.391439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785050 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -115.611 Base-Backbone interact. energy: -1.794 local terms energy: -118.867006 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -306.770572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.783134 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.331 local terms energy: -105.747694 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -301.121328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.284215 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -93.770 Base-Backbone interact. energy: -1.928 local terms energy: -110.757109 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -266.726621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.726621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.775602 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -79.335 Base-Backbone interact. energy: -1.305 local terms energy: -88.557909 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -271.780582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.788564 (E_RNA) where: Base-Base interactions energy: -175.049 where: short stacking energy: -79.809 Base-Backbone interact. energy: -1.373 local terms energy: -95.366000 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -260.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.758420 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.805 local terms energy: -95.550485 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -20.216 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -238.305890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.305890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.455167 (E_RNA) where: Base-Base interactions energy: -145.354 where: short stacking energy: -70.847 Base-Backbone interact. energy: 0.288 local terms energy: -93.389147 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -218.100376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.100376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.163069 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.771 local terms energy: -66.441923 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -209.480214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.480214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.776137 (E_RNA) where: Base-Base interactions energy: -124.432 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.427 local terms energy: -84.916367 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -217.609999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.609999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.676961 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.172 local terms energy: -84.961694 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -364.677281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.760177 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -121.169 Base-Backbone interact. energy: -1.085 local terms energy: -116.569694 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -298.436593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.436593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.647766 (E_RNA) where: Base-Base interactions energy: -181.507 where: short stacking energy: -89.022 Base-Backbone interact. energy: -1.188 local terms energy: -115.952804 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -299.834868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.834868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.936620 (E_RNA) where: Base-Base interactions energy: -197.867 where: short stacking energy: -102.909 Base-Backbone interact. energy: 0.475 local terms energy: -102.544414 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -290.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.435568 (E_RNA) where: Base-Base interactions energy: -197.118 where: short stacking energy: -89.211 Base-Backbone interact. energy: 1.292 local terms energy: -94.609768 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -286.088628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.088628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.143838 (E_RNA) where: Base-Base interactions energy: -174.626 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.185 local terms energy: -111.332989 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -273.008003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.008003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.227814 (E_RNA) where: Base-Base interactions energy: -186.829 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.420 local terms energy: -85.978733 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -247.768766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.768766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.039716 (E_RNA) where: Base-Base interactions energy: -158.392 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.212 local terms energy: -89.435843 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -243.746542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.746542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861077 (E_RNA) where: Base-Base interactions energy: -156.593 where: short stacking energy: -76.061 Base-Backbone interact. energy: 1.403 local terms energy: -88.671281 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -212.642889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.642889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.723110 (E_RNA) where: Base-Base interactions energy: -142.497 where: short stacking energy: -65.884 Base-Backbone interact. energy: 2.068 local terms energy: -72.293943 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -227.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807397 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.932 local terms energy: -81.845460 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -12.381 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -376.439759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.439759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.439759 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -118.109 Base-Backbone interact. energy: 1.103 local terms energy: -113.886984 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -301.506108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.506108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.548198 (E_RNA) where: Base-Base interactions energy: -203.264 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.344 local terms energy: -97.940179 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -302.985692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.985692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.994174 (E_RNA) where: Base-Base interactions energy: -204.449 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.434 local terms energy: -98.111255 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -292.989615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.039803 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.257 local terms energy: -106.548161 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -274.697535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.697535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.716091 (E_RNA) where: Base-Base interactions energy: -169.192 where: short stacking energy: -90.096 Base-Backbone interact. energy: -0.092 local terms energy: -105.431450 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -273.386726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.386726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.449346 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.892 local terms energy: -96.903364 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -234.161734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.161734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336170 (E_RNA) where: Base-Base interactions energy: -134.576 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.297 local terms energy: -99.463498 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -13.500 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -217.308842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.427656 (E_RNA) where: Base-Base interactions energy: -140.106 where: short stacking energy: -54.604 Base-Backbone interact. energy: -1.674 local terms energy: -75.648031 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -1.778 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -223.172910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.172910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.179953 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.760 local terms energy: -88.177869 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -199.645139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.645139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.708040 (E_RNA) where: Base-Base interactions energy: -121.664 where: short stacking energy: -66.498 Base-Backbone interact. energy: -0.539 local terms energy: -77.504490 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -376.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318655 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -111.712 Base-Backbone interact. energy: -1.235 local terms energy: -110.631214 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.366 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -300.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.513146 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -98.917 Base-Backbone interact. energy: -1.009 local terms energy: -101.875299 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -296.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.124239 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.198 local terms energy: -102.000543 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -287.719325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.719325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.719325 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -94.072 Base-Backbone interact. energy: -1.239 local terms energy: -84.000024 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -280.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.526036 (E_RNA) where: Base-Base interactions energy: -167.648 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.272 local terms energy: -112.605477 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -23.376 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -245.523067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.523067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.568699 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.346 local terms energy: -95.872381 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -204.802180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.802180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571804 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.825 local terms energy: -91.710383 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -11.034 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -248.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.811568 (E_RNA) where: Base-Base interactions energy: -156.693 where: short stacking energy: -72.455 Base-Backbone interact. energy: -0.415 local terms energy: -91.703470 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -215.853223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.853223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.948371 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -64.641 Base-Backbone interact. energy: -1.960 local terms energy: -74.346456 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -224.207393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.282717 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -66.993 Base-Backbone interact. energy: 0.543 local terms energy: -83.495745 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -368.847945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.847945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856824 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -101.737 Base-Backbone interact. energy: -2.041 local terms energy: -111.108847 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -315.614758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.614758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.625418 (E_RNA) where: Base-Base interactions energy: -202.858 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.198 local terms energy: -112.569420 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -292.682513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.682513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.894168 (E_RNA) where: Base-Base interactions energy: -191.568 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.185 local terms energy: -101.140754 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -286.919121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.919121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.925087 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.503 local terms energy: -96.590918 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -260.196598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.196598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.196598 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -85.597 Base-Backbone interact. energy: -0.321 local terms energy: -103.041169 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -233.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.002173 (E_RNA) where: Base-Base interactions energy: -155.706 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.159 local terms energy: -78.137181 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -245.637265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.637265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661308 (E_RNA) where: Base-Base interactions energy: -158.131 where: short stacking energy: -85.628 Base-Backbone interact. energy: 0.229 local terms energy: -87.759979 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -236.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.711611 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.268 local terms energy: -77.287361 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -194.291032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.291032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561671 (E_RNA) where: Base-Base interactions energy: -102.468 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.317 local terms energy: -92.777214 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -9.181 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -225.112143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.141545 (E_RNA) where: Base-Base interactions energy: -141.294 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.285 local terms energy: -83.563006 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -7.293 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: 142 Temperature: 0.900000 Total energy: -334.866219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.866219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908619 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.494 local terms energy: -109.734895 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -295.815137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.852755 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -94.034 Base-Backbone interact. energy: -0.369 local terms energy: -96.777578 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -302.115264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.115264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.135590 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.295 local terms energy: -109.889643 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -287.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.261419 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -107.682 Base-Backbone interact. energy: -1.027 local terms energy: -110.885510 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -265.099006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.099006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283993 (E_RNA) where: Base-Base interactions energy: -165.216 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.190 local terms energy: -99.878141 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -253.250050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.250050 (E_RNA) where: Base-Base interactions energy: -158.438 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.154 local terms energy: -94.658174 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -250.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.892500 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.135 local terms energy: -99.378437 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -248.126238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.127768 (E_RNA) where: Base-Base interactions energy: -179.203 where: short stacking energy: -88.980 Base-Backbone interact. energy: 0.081 local terms energy: -69.005651 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -201.447999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.447999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.406556 (E_RNA) where: Base-Base interactions energy: -117.517 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.239 local terms energy: -84.651013 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.879857 (E_RNA) where: Base-Base interactions energy: -115.173 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.844 local terms energy: -88.863075 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -7.198 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -355.323479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.323479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323479 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -106.927 Base-Backbone interact. energy: -2.225 local terms energy: -112.900650 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -320.771018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.825584 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.520 local terms energy: -114.368973 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -295.597692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.597692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.653101 (E_RNA) where: Base-Base interactions energy: -193.935 where: short stacking energy: -78.880 Base-Backbone interact. energy: -0.388 local terms energy: -101.330117 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -269.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.483237 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.459 local terms energy: -102.602447 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -274.670886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.670886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.673346 (E_RNA) where: Base-Base interactions energy: -177.877 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.088 local terms energy: -96.708644 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -263.979305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.369149 (E_RNA) where: Base-Base interactions energy: -173.086 where: short stacking energy: -89.110 Base-Backbone interact. energy: 0.080 local terms energy: -91.362723 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -244.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.533673 (E_RNA) where: Base-Base interactions energy: -145.319 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.633 local terms energy: -98.581858 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -10.402 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -219.948272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.948272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.488404 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.392 local terms energy: -89.346445 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -5.977 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -258.565037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.565037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699579 (E_RNA) where: Base-Base interactions energy: -177.196 where: short stacking energy: -85.835 Base-Backbone interact. energy: 1.124 local terms energy: -82.626971 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -208.960489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.960489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.147441 (E_RNA) where: Base-Base interactions energy: -136.016 where: short stacking energy: -70.173 Base-Backbone interact. energy: 1.226 local terms energy: -74.357399 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -357.151402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.169631 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -104.032 Base-Backbone interact. energy: -1.514 local terms energy: -112.328234 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -300.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563194 (E_RNA) where: Base-Base interactions energy: -200.136 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.629 local terms energy: -99.798219 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -304.308438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.311907 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.667 local terms energy: -94.651879 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -288.932770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.932770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998811 (E_RNA) where: Base-Base interactions energy: -178.074 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.244 local terms energy: -110.680173 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -305.504119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.641028 (E_RNA) where: Base-Base interactions energy: -184.780 where: short stacking energy: -97.008 Base-Backbone interact. energy: -0.157 local terms energy: -120.703380 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -265.036067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.036067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.110164 (E_RNA) where: Base-Base interactions energy: -162.635 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.543 local terms energy: -101.932363 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -234.282171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.282171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.284459 (E_RNA) where: Base-Base interactions energy: -154.848 where: short stacking energy: -74.729 Base-Backbone interact. energy: 0.420 local terms energy: -79.857202 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -222.518702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.518702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769944 (E_RNA) where: Base-Base interactions energy: -119.118 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.486 local terms energy: -104.165410 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -210.789723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.789723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.884059 (E_RNA) where: Base-Base interactions energy: -128.809 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.973 local terms energy: -81.102063 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -194.263321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.263321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320192 (E_RNA) where: Base-Base interactions energy: -115.532 where: short stacking energy: -61.062 Base-Backbone interact. energy: 1.923 local terms energy: -81.711188 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -13.196 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -372.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.429755 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -105.572 Base-Backbone interact. energy: 0.428 local terms energy: -114.333273 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -303.457248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.507088 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.478 local terms energy: -101.134371 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -20.896 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -303.235323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.235323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283262 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.357 local terms energy: -109.399051 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -17.609 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -294.596749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.596749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625490 (E_RNA) where: Base-Base interactions energy: -191.601 where: short stacking energy: -99.160 Base-Backbone interact. energy: -1.320 local terms energy: -101.704492 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -262.243795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344656 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.044 local terms energy: -105.566109 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -253.580831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.764371 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.260 local terms energy: -95.912252 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -250.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.277776 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.404 local terms energy: -97.252325 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -250.589474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.589474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.814026 (E_RNA) where: Base-Base interactions energy: -154.752 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.253 local terms energy: -95.809717 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -207.120296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.992431 (E_RNA) where: Base-Base interactions energy: -131.453 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.028 local terms energy: -76.510972 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -203.678477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.678477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972924 (E_RNA) where: Base-Base interactions energy: -120.884 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.714 local terms energy: -83.375576 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -364.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222581 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -114.538 Base-Backbone interact. energy: 0.699 local terms energy: -111.029812 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -289.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.176352 (E_RNA) where: Base-Base interactions energy: -184.101 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.232 local terms energy: -105.844194 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -289.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.529484 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -88.158 Base-Backbone interact. energy: -1.648 local terms energy: -92.396329 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -291.997310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.997310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.070376 (E_RNA) where: Base-Base interactions energy: -185.375 where: short stacking energy: -92.064 Base-Backbone interact. energy: -0.218 local terms energy: -106.477800 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -267.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.291625 (E_RNA) where: Base-Base interactions energy: -162.865 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.911 local terms energy: -103.515969 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -23.682 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -239.881300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.881300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.905896 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -68.666 Base-Backbone interact. energy: 0.739 local terms energy: -90.585891 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -247.865450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.682808 (E_RNA) where: Base-Base interactions energy: -155.653 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.098 local terms energy: -93.931327 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -260.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.198787 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -73.953 Base-Backbone interact. energy: 0.569 local terms energy: -93.200836 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -235.629679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.629679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.739707 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -76.961 Base-Backbone interact. energy: 1.227 local terms energy: -84.228583 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -212.977892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.977892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.368133 (E_RNA) where: Base-Base interactions energy: -127.218 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.251 local terms energy: -85.898626 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -375.294089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294089 (E_RNA) where: Base-Base interactions energy: -261.836 where: short stacking energy: -120.008 Base-Backbone interact. energy: -1.769 local terms energy: -111.689413 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -301.627103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.627103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778681 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.019 local terms energy: -106.388082 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -287.993739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.993739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.993739 (E_RNA) where: Base-Base interactions energy: -180.999 where: short stacking energy: -102.528 Base-Backbone interact. energy: -1.008 local terms energy: -105.986459 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -293.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.457761 (E_RNA) where: Base-Base interactions energy: -190.107 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.524 local terms energy: -102.826789 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -252.737151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.737151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.794758 (E_RNA) where: Base-Base interactions energy: -148.277 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.607 local terms energy: -103.911062 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -260.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872890 (E_RNA) where: Base-Base interactions energy: -160.597 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.153 local terms energy: -100.122536 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -269.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.163853 (E_RNA) where: Base-Base interactions energy: -172.714 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.255 local terms energy: -96.195609 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -237.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.009368 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.020 local terms energy: -92.632676 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -222.976210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090363 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.213 local terms energy: -86.809160 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -13.367 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -226.469737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.469737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.495518 (E_RNA) where: Base-Base interactions energy: -146.713 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.616 local terms energy: -79.165990 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -365.636396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721925 (E_RNA) where: Base-Base interactions energy: -244.357 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.887 local terms energy: -120.477909 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -297.212808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.212808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448190 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.040 local terms energy: -115.011139 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -29.485 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: 148 Temperature: 1.000000 Total energy: -298.815962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.815962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845420 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -89.182 Base-Backbone interact. energy: -1.967 local terms energy: -103.260500 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -16.825 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -286.122010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.122010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129578 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.767 local terms energy: -105.946378 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -277.676280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.676280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711536 (E_RNA) where: Base-Base interactions energy: -178.138 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.306 local terms energy: -99.267950 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -247.048675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.048675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.075084 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -71.234 Base-Backbone interact. energy: -1.040 local terms energy: -86.161896 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -266.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964188 (E_RNA) where: Base-Base interactions energy: -178.605 where: short stacking energy: -74.935 Base-Backbone interact. energy: -1.042 local terms energy: -87.317545 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -3.025 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -235.171785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.171785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.171785 (E_RNA) where: Base-Base interactions energy: -152.623 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.210 local terms energy: -82.338463 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: -0.000 (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: 148 Temperature: 1.300000 Total energy: -207.102659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.102659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.102659 (E_RNA) where: Base-Base interactions energy: -124.578 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.358 local terms energy: -82.166431 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -220.790381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914509 (E_RNA) where: Base-Base interactions energy: -157.101 where: short stacking energy: -64.532 Base-Backbone interact. energy: -0.356 local terms energy: -63.457332 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -360.554983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.576663 (E_RNA) where: Base-Base interactions energy: -242.634 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.743 local terms energy: -117.199274 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -309.593529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593529 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.067 local terms energy: -110.999481 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -296.843221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.843221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.874966 (E_RNA) where: Base-Base interactions energy: -179.421 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.261 local terms energy: -117.193560 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -297.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.420987 (E_RNA) where: Base-Base interactions energy: -193.835 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.656 local terms energy: -102.930207 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -263.177109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.177109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.286507 (E_RNA) where: Base-Base interactions energy: -161.409 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.209 local terms energy: -101.668726 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -257.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.191632 (E_RNA) where: Base-Base interactions energy: -167.535 where: short stacking energy: -73.596 Base-Backbone interact. energy: -2.160 local terms energy: -87.496472 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -255.017308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.093738 (E_RNA) where: Base-Base interactions energy: -167.464 where: short stacking energy: -71.481 Base-Backbone interact. energy: 0.780 local terms energy: -88.410011 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -254.636473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.636473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671370 (E_RNA) where: Base-Base interactions energy: -160.375 where: short stacking energy: -71.331 Base-Backbone interact. energy: 0.889 local terms energy: -95.185911 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -214.461060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.461060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.534411 (E_RNA) where: Base-Base interactions energy: -137.549 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.638 local terms energy: -76.347232 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -217.897942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285664 (E_RNA) where: Base-Base interactions energy: -133.883 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.260 local terms energy: -84.142813 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -356.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.201521 (E_RNA) where: Base-Base interactions energy: -248.205 where: short stacking energy: -112.359 Base-Backbone interact. energy: 1.127 local terms energy: -109.124080 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -294.339691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.339691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.520799 (E_RNA) where: Base-Base interactions energy: -179.436 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.701 local terms energy: -114.383929 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -300.757601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.788541 (E_RNA) where: Base-Base interactions energy: -199.016 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.626 local terms energy: -101.146634 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -299.531104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.531104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.563333 (E_RNA) where: Base-Base interactions energy: -192.018 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.200 local terms energy: -107.345854 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -286.671536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.671536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743860 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.086 local terms energy: -97.892483 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -272.779077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.397123 (E_RNA) where: Base-Base interactions energy: -173.545 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.218 local terms energy: -99.633502 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -21.963 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -269.987437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.987437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.088771 (E_RNA) where: Base-Base interactions energy: -168.624 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.211 local terms energy: -101.253502 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -207.401093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.401093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.605840 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -58.547 Base-Backbone interact. energy: 0.063 local terms energy: -88.080412 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -201.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.973103 (E_RNA) where: Base-Base interactions energy: -120.537 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.762 local terms energy: -80.673649 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -206.049307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.049307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.166089 (E_RNA) where: Base-Base interactions energy: -124.234 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.350 local terms energy: -81.581919 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -7.659 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -355.596731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.596731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.596731 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -100.200 Base-Backbone interact. energy: -2.504 local terms energy: -123.265185 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -299.125519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.125519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.133032 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.490 local terms energy: -109.050148 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -301.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066173 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.171 local terms energy: -105.877378 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -18.643 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -289.072385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.072385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197777 (E_RNA) where: Base-Base interactions energy: -176.866 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.670 local terms energy: -111.662509 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -22.184 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -275.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.161891 (E_RNA) where: Base-Base interactions energy: -171.818 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.135 local terms energy: -103.208984 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -19.794 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -261.621826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.621826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.621826 (E_RNA) where: Base-Base interactions energy: -173.336 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.603 local terms energy: -87.682748 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -259.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.410663 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -75.414 Base-Backbone interact. energy: 2.151 local terms energy: -94.354003 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -216.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656829 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.534 local terms energy: -78.879857 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -5.021 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -209.202994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384218 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -61.866 Base-Backbone interact. energy: -2.091 local terms energy: -76.997442 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -6.949 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -194.704508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.704508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.752399 (E_RNA) where: Base-Base interactions energy: -123.616 where: short stacking energy: -56.222 Base-Backbone interact. energy: 0.230 local terms energy: -71.366413 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -366.667958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.667958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690703 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.525 local terms energy: -116.992600 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -303.762020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.762020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.773904 (E_RNA) where: Base-Base interactions energy: -199.066 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.316 local terms energy: -104.392102 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -301.339675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.339675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.345541 (E_RNA) where: Base-Base interactions energy: -190.908 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.100 local terms energy: -110.337618 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -292.922096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.922096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.961324 (E_RNA) where: Base-Base interactions energy: -188.421 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.369 local terms energy: -104.170851 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -285.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736898 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.064 local terms energy: -109.600162 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -26.265 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -280.004404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.004404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.004404 (E_RNA) where: Base-Base interactions energy: -173.139 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.212 local terms energy: -106.652684 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -241.591018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.591018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.828696 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -78.173 Base-Backbone interact. energy: 1.093 local terms energy: -98.823896 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -249.133544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.133544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.137962 (E_RNA) where: Base-Base interactions energy: -147.430 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.078 local terms energy: -101.629948 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -223.471470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.471470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.523275 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.472 local terms energy: -87.276582 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -194.642376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.642376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580492 (E_RNA) where: Base-Base interactions energy: -118.683 where: short stacking energy: -62.963 Base-Backbone interact. energy: 0.003 local terms energy: -76.901431 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -7.936 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -357.026871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.026871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.066902 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.851 local terms energy: -108.890661 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -309.490255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.490255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.508054 (E_RNA) where: Base-Base interactions energy: -203.052 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.067 local terms energy: -106.389297 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -296.956748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.973534 (E_RNA) where: Base-Base interactions energy: -178.676 where: short stacking energy: -91.622 Base-Backbone interact. energy: -1.367 local terms energy: -116.929721 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -282.209959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.209959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.341898 (E_RNA) where: Base-Base interactions energy: -185.008 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.940 local terms energy: -96.393492 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -18.071 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -269.574467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.574467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.629125 (E_RNA) where: Base-Base interactions energy: -168.951 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.024 local terms energy: -100.653930 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -263.837640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.837640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.842518 (E_RNA) where: Base-Base interactions energy: -161.486 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.141 local terms energy: -102.215361 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -269.192951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.254371 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.857 local terms energy: -92.801346 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -214.099646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.589570 (E_RNA) where: Base-Base interactions energy: -133.392 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.368 local terms energy: -80.828848 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -216.122943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.122943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.172167 (E_RNA) where: Base-Base interactions energy: -142.508 where: short stacking energy: -60.686 Base-Backbone interact. energy: 2.205 local terms energy: -75.869289 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -206.689789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.726671 (E_RNA) where: Base-Base interactions energy: -130.308 where: short stacking energy: -52.595 Base-Backbone interact. energy: -0.626 local terms energy: -75.792566 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -350.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.420431 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -100.768 Base-Backbone interact. energy: 0.283 local terms energy: -112.277095 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -309.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369185 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -95.571 Base-Backbone interact. energy: 1.397 local terms energy: -101.299578 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -286.469854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.469854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.592823 (E_RNA) where: Base-Base interactions energy: -191.150 where: short stacking energy: -90.024 Base-Backbone interact. energy: 1.391 local terms energy: -96.833542 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -281.189632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.267453 (E_RNA) where: Base-Base interactions energy: -161.909 where: short stacking energy: -82.904 Base-Backbone interact. energy: -1.033 local terms energy: -118.325871 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -284.376093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.376093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.390851 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.216 local terms energy: -100.190791 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -269.514293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.514293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.587255 (E_RNA) where: Base-Base interactions energy: -170.801 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.324 local terms energy: -98.462165 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -255.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.151145 (E_RNA) where: Base-Base interactions energy: -168.807 where: short stacking energy: -77.532 Base-Backbone interact. energy: 1.003 local terms energy: -87.347550 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -15.997 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -245.787643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.794470 (E_RNA) where: Base-Base interactions energy: -152.561 where: short stacking energy: -65.696 Base-Backbone interact. energy: -0.185 local terms energy: -93.048567 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -223.493599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.493599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128530 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.624 local terms energy: -89.068095 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: 1.692 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -220.122032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.122032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.367543 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -64.751 Base-Backbone interact. energy: -1.395 local terms energy: -69.054118 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -356.762191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.934681 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.935 local terms energy: -115.602218 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -329.068540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.082270 (E_RNA) where: Base-Base interactions energy: -219.267 where: short stacking energy: -96.132 Base-Backbone interact. energy: 1.000 local terms energy: -110.815376 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -282.499804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.499804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532010 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -80.667 Base-Backbone interact. energy: 0.898 local terms energy: -104.710614 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -261.642094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.642094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.687565 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.502 local terms energy: -105.273759 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -293.509592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.509592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.896307 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.550 local terms energy: -98.518880 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -275.806592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.845372 (E_RNA) where: Base-Base interactions energy: -176.501 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.308 local terms energy: -99.036156 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -243.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.967356 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.739 local terms energy: -90.660876 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -254.994068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.994068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.008600 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.155 local terms energy: -87.436226 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -217.389064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.389064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.605102 (E_RNA) where: Base-Base interactions energy: -136.875 where: short stacking energy: -64.253 Base-Backbone interact. energy: -1.084 local terms energy: -79.645704 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -220.530929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.530929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.605462 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.623 local terms energy: -73.950879 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -366.914274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.914274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.920667 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.704 local terms energy: -108.612932 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -322.322954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322954 (E_RNA) where: Base-Base interactions energy: -205.926 where: short stacking energy: -99.147 Base-Backbone interact. energy: -1.529 local terms energy: -114.867353 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -305.679568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.679568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697936 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -98.418 Base-Backbone interact. energy: -1.474 local terms energy: -115.256442 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -275.310946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.310946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.327064 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.009 local terms energy: -103.019373 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -278.871640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027794 (E_RNA) where: Base-Base interactions energy: -172.787 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.604 local terms energy: -105.636986 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -280.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738154 (E_RNA) where: Base-Base interactions energy: -183.377 where: short stacking energy: -88.297 Base-Backbone interact. energy: -0.834 local terms energy: -96.527518 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -257.132800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.132800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.337050 (E_RNA) where: Base-Base interactions energy: -168.722 where: short stacking energy: -83.139 Base-Backbone interact. energy: -1.098 local terms energy: -87.516431 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -236.756399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.865551 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.397 local terms energy: -76.305096 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -260.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.453997 (E_RNA) where: Base-Base interactions energy: -161.166 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.856 local terms energy: -99.431790 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.745 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -210.702275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.702275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801950 (E_RNA) where: Base-Base interactions energy: -119.911 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.515 local terms energy: -90.376214 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -367.524140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.524140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.595193 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -105.314 Base-Backbone interact. energy: -1.517 local terms energy: -108.008664 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -20.130 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -315.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.812718 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.460 local terms energy: -88.211310 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -19.717 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -307.724596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749379 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.555 local terms energy: -113.504809 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -280.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355649 (E_RNA) where: Base-Base interactions energy: -182.557 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.239 local terms energy: -97.560004 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -269.941465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.941465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.000479 (E_RNA) where: Base-Base interactions energy: -159.267 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.812 local terms energy: -109.921124 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -19.108 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -287.203231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.203231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.217546 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -85.034 Base-Backbone interact. energy: -0.353 local terms energy: -108.515369 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -248.330443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.330443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.485197 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -78.621 Base-Backbone interact. energy: -1.069 local terms energy: -91.420140 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -241.275143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.275143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.503612 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.548 local terms energy: -95.178569 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -220.987605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.065662 (E_RNA) where: Base-Base interactions energy: -151.737 where: short stacking energy: -65.450 Base-Backbone interact. energy: -0.337 local terms energy: -68.991876 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -222.324921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.324921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.596282 (E_RNA) where: Base-Base interactions energy: -139.073 where: short stacking energy: -64.933 Base-Backbone interact. energy: -0.292 local terms energy: -83.231500 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -373.414209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.414209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.446716 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.908 local terms energy: -118.918136 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -320.335389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.335389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.366144 (E_RNA) where: Base-Base interactions energy: -221.811 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.291 local terms energy: -98.263907 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -286.047428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.047428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074081 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -90.834 Base-Backbone interact. energy: 0.251 local terms energy: -103.386507 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -280.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365711 (E_RNA) where: Base-Base interactions energy: -171.727 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.544 local terms energy: -108.094231 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -288.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.563276 (E_RNA) where: Base-Base interactions energy: -175.846 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.044 local terms energy: -112.673350 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -269.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232693 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.229 local terms energy: -105.143801 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -238.461473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507698 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.205 local terms energy: -92.688660 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -215.393254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.653229 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -57.961 Base-Backbone interact. energy: 1.809 local terms energy: -96.742928 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -14.339 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -241.116046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.116046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.131789 (E_RNA) where: Base-Base interactions energy: -152.332 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.166 local terms energy: -88.634024 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -207.181803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.235329 (E_RNA) where: Base-Base interactions energy: -132.697 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.608 local terms energy: -73.930640 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -362.622506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.622506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651912 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.687 local terms energy: -103.625843 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -310.105254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.105254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105531 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.156 local terms energy: -98.764326 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -280.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.110482 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.077 local terms energy: -111.417330 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -277.324417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.324417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346727 (E_RNA) where: Base-Base interactions energy: -175.876 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.049 local terms energy: -101.422402 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -286.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785501 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -87.620 Base-Backbone interact. energy: 0.366 local terms energy: -110.003856 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -262.116112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.116112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.312639 (E_RNA) where: Base-Base interactions energy: -166.539 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.463 local terms energy: -95.310457 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -255.401582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.401582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.451711 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -76.189 Base-Backbone interact. energy: 0.265 local terms energy: -84.470805 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -236.302035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504507 (E_RNA) where: Base-Base interactions energy: -156.263 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.177 local terms energy: -80.064145 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -211.900806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.900806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.919628 (E_RNA) where: Base-Base interactions energy: -131.162 where: short stacking energy: -71.997 Base-Backbone interact. energy: 0.726 local terms energy: -81.483713 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -209.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945771 (E_RNA) where: Base-Base interactions energy: -123.028 where: short stacking energy: -65.959 Base-Backbone interact. energy: -1.441 local terms energy: -85.476718 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -343.472245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.472245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.517974 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.676 local terms energy: -103.138492 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -343.858596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.858596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.858596 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.833 local terms energy: -105.334091 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -293.382178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.424736 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -103.154 Base-Backbone interact. energy: 0.729 local terms energy: -118.411269 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -280.458734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.458734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.690915 (E_RNA) where: Base-Base interactions energy: -181.549 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.343 local terms energy: -98.799240 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -280.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131526 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -92.982 Base-Backbone interact. energy: -1.173 local terms energy: -89.689371 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -263.407011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.407011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444702 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.507 local terms energy: -99.862034 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -16.340 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -258.625820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625820 (E_RNA) where: Base-Base interactions energy: -154.719 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.720 local terms energy: -103.187027 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -235.161424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.459385 (E_RNA) where: Base-Base interactions energy: -144.785 where: short stacking energy: -72.454 Base-Backbone interact. energy: 1.802 local terms energy: -92.476039 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -228.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.802122 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.395 local terms energy: -91.500681 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -199.818398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.818398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.824804 (E_RNA) where: Base-Base interactions energy: -110.768 where: short stacking energy: -57.996 Base-Backbone interact. energy: 1.002 local terms energy: -90.059105 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -342.990026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.990026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990026 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.356 local terms energy: -109.207698 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -346.348516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.348516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.348516 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.636 local terms energy: -111.877427 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -291.801834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.801834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996407 (E_RNA) where: Base-Base interactions energy: -174.564 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.356 local terms energy: -117.076514 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -290.193292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.193292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.203543 (E_RNA) where: Base-Base interactions energy: -183.352 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.035 local terms energy: -106.816529 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -252.946599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.946599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.973614 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.279 local terms energy: -94.832136 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -251.108572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.108572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117517 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -73.240 Base-Backbone interact. energy: -2.909 local terms energy: -82.723957 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -248.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.624569 (E_RNA) where: Base-Base interactions energy: -150.370 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.245 local terms energy: -98.008838 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: -0.000 (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: 161 Temperature: 1.250000 Total energy: -228.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.238164 (E_RNA) where: Base-Base interactions energy: -146.665 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.204 local terms energy: -81.369239 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -232.239427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.239427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.668140 (E_RNA) where: Base-Base interactions energy: -136.381 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.146 local terms energy: -96.141564 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -228.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.871743 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.290 local terms energy: -87.355790 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -14.004 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -353.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.276645 (E_RNA) where: Base-Base interactions energy: -240.956 where: short stacking energy: -93.180 Base-Backbone interact. energy: -2.568 local terms energy: -109.752210 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -310.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.559569 (E_RNA) where: Base-Base interactions energy: -217.211 where: short stacking energy: -99.864 Base-Backbone interact. energy: -1.181 local terms energy: -92.167754 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -292.765700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.765700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.765700 (E_RNA) where: Base-Base interactions energy: -179.054 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.018 local terms energy: -113.693113 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -284.923476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.923476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.023693 (E_RNA) where: Base-Base interactions energy: -175.079 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.675 local terms energy: -109.269015 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -270.762851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.019323 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.333 local terms energy: -99.138277 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -255.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.890646 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.124 local terms energy: -99.030515 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -14.063 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: 162 Temperature: 1.200000 Total energy: -245.636998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.636998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.648114 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.963 local terms energy: -88.247947 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -255.861602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.861602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.932925 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.328 local terms energy: -95.172213 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -220.912025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032217 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -68.110 Base-Backbone interact. energy: -0.263 local terms energy: -79.424917 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -195.871549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.418754 (E_RNA) where: Base-Base interactions energy: -122.272 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.475 local terms energy: -75.671984 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -6.857 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -357.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385335 (E_RNA) where: Base-Base interactions energy: -245.826 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.103 local terms energy: -111.457167 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -336.148379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148379 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.134 local terms energy: -104.444525 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -303.059001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.059001 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.677 local terms energy: -107.165427 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -272.739599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.739599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739599 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.353 local terms energy: -102.165863 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -278.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.109168 (E_RNA) where: Base-Base interactions energy: -175.921 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.180 local terms energy: -102.008144 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -246.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.205827 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -83.878 Base-Backbone interact. energy: 2.503 local terms energy: -96.561970 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -267.465436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.465436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.465715 (E_RNA) where: Base-Base interactions energy: -170.712 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.256 local terms energy: -96.497899 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -224.786346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863726 (E_RNA) where: Base-Base interactions energy: -144.132 where: short stacking energy: -69.676 Base-Backbone interact. energy: -1.327 local terms energy: -79.405067 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -238.988161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.988161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.107381 (E_RNA) where: Base-Base interactions energy: -151.601 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.174 local terms energy: -87.332555 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -192.855086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.855086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205377 (E_RNA) where: Base-Base interactions energy: -101.127 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.819 local terms energy: -91.259061 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -378.828330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.828330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.855362 (E_RNA) where: Base-Base interactions energy: -269.031 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.906 local terms energy: -108.917943 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -327.722642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.722642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.872478 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -97.473 Base-Backbone interact. energy: -0.330 local terms energy: -105.971451 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -18.298 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: 164 Temperature: 1.000000 Total energy: -294.981475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.987884 (E_RNA) where: Base-Base interactions energy: -188.720 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.947 local terms energy: -105.320918 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -263.915751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.941863 (E_RNA) where: Base-Base interactions energy: -161.580 where: short stacking energy: -81.340 Base-Backbone interact. energy: 0.696 local terms energy: -103.057863 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -265.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.106569 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.638 local terms energy: -109.860284 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -274.725104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.725104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.801013 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -69.801 Base-Backbone interact. energy: -2.731 local terms energy: -102.825548 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -233.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038540 (E_RNA) where: Base-Base interactions energy: -132.736 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.277 local terms energy: -101.025625 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -248.852647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.852647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.896580 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.512 local terms energy: -77.600589 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -199.897687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.897687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.220738 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.466 local terms energy: -68.310098 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -214.482366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482366 (E_RNA) where: Base-Base interactions energy: -141.731 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.495 local terms energy: -72.256907 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: -0.000 (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: 165 Temperature: 0.900000 Total energy: -372.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.770920 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -106.063 Base-Backbone interact. energy: 1.640 local terms energy: -112.098640 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -319.905069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.905069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.964117 (E_RNA) where: Base-Base interactions energy: -222.677 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.397 local terms energy: -96.889968 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -270.486145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.486145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.578204 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -78.590 Base-Backbone interact. energy: -1.659 local terms energy: -110.057790 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -270.434355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.589377 (E_RNA) where: Base-Base interactions energy: -164.134 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.149 local terms energy: -106.306446 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -258.616663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.616663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.621210 (E_RNA) where: Base-Base interactions energy: -164.212 where: short stacking energy: -82.959 Base-Backbone interact. energy: -1.822 local terms energy: -92.586844 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -265.702540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.702540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.825445 (E_RNA) where: Base-Base interactions energy: -160.375 where: short stacking energy: -90.648 Base-Backbone interact. energy: 0.634 local terms energy: -106.085145 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -22.558 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -254.097986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.272557 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -66.958 Base-Backbone interact. energy: 0.086 local terms energy: -93.519524 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -12.910 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -241.653316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.656993 (E_RNA) where: Base-Base interactions energy: -145.675 where: short stacking energy: -64.914 Base-Backbone interact. energy: -1.835 local terms energy: -94.147567 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -212.330820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.330820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.588367 (E_RNA) where: Base-Base interactions energy: -126.052 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.308 local terms energy: -86.228120 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -232.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.237627 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -71.789 Base-Backbone interact. energy: -0.719 local terms energy: -93.997662 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -370.084297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.084297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.084297 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.565 local terms energy: -115.208708 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -313.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.061285 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -87.884 Base-Backbone interact. energy: 1.332 local terms energy: -113.595242 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -282.998924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.998924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.032200 (E_RNA) where: Base-Base interactions energy: -172.695 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.352 local terms energy: -109.985659 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -280.903741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.950895 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -84.744 Base-Backbone interact. energy: -0.436 local terms energy: -103.030744 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -269.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.543635 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.095 local terms energy: -86.231243 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -252.271583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.271583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.303786 (E_RNA) where: Base-Base interactions energy: -148.421 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.038 local terms energy: -103.844638 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -22.778 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -266.083094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.083094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136072 (E_RNA) where: Base-Base interactions energy: -173.881 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.189 local terms energy: -92.066461 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -211.257062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.257062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257062 (E_RNA) where: Base-Base interactions energy: -133.903 where: short stacking energy: -67.501 Base-Backbone interact. energy: 0.712 local terms energy: -78.065881 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -225.022914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.071474 (E_RNA) where: Base-Base interactions energy: -130.384 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.509 local terms energy: -94.178602 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -236.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.387379 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.590 local terms energy: -87.703965 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -373.801137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.839136 (E_RNA) where: Base-Base interactions energy: -267.061 where: short stacking energy: -108.879 Base-Backbone interact. energy: -1.514 local terms energy: -105.263965 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -327.102620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.102620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.386566 (E_RNA) where: Base-Base interactions energy: -203.147 where: short stacking energy: -107.166 Base-Backbone interact. energy: -1.646 local terms energy: -122.593542 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -28.583 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -294.640510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.640510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.695082 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.632 local terms energy: -117.856225 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -277.959395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.959395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.959951 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -83.925 Base-Backbone interact. energy: 2.182 local terms energy: -94.152724 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -284.545247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.545247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.545617 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -90.979 Base-Backbone interact. energy: 0.878 local terms energy: -97.592201 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -261.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.694726 (E_RNA) where: Base-Base interactions energy: -173.731 where: short stacking energy: -72.483 Base-Backbone interact. energy: -2.165 local terms energy: -85.799405 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -239.289773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.289773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.427994 (E_RNA) where: Base-Base interactions energy: -154.062 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.383 local terms energy: -84.982577 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -214.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934587 (E_RNA) where: Base-Base interactions energy: -129.443 where: short stacking energy: -59.196 Base-Backbone interact. energy: 0.829 local terms energy: -86.320758 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -208.993796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.917967 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -75.236 Base-Backbone interact. energy: 0.763 local terms energy: -82.087274 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -229.202165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.480807 (E_RNA) where: Base-Base interactions energy: -143.978 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.032 local terms energy: -85.470591 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -370.718713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844736 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -111.563 Base-Backbone interact. energy: -1.090 local terms energy: -118.724306 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -322.937285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.955096 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.834 local terms energy: -110.917079 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -285.625284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.625284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734416 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.056 local terms energy: -97.510688 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -274.785873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.785873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.785873 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.330 local terms energy: -93.834217 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -273.223571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.223571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.230509 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -80.105 Base-Backbone interact. energy: -0.598 local terms energy: -100.387218 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -255.781169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.781169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.781169 (E_RNA) where: Base-Base interactions energy: -165.464 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.255 local terms energy: -90.062626 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -257.904822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.971571 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.997 local terms energy: -95.735136 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -205.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.051559 (E_RNA) where: Base-Base interactions energy: -119.984 where: short stacking energy: -61.374 Base-Backbone interact. energy: -0.100 local terms energy: -86.967581 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -215.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.657422 (E_RNA) where: Base-Base interactions energy: -124.465 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.149 local terms energy: -91.043403 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -200.432746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.432746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.432746 (E_RNA) where: Base-Base interactions energy: -129.744 where: short stacking energy: -55.755 Base-Backbone interact. energy: -1.436 local terms energy: -69.252698 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: -0.000 (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: 169 Temperature: 0.900000 Total energy: -365.566917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.678961 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -99.474 Base-Backbone interact. energy: -2.121 local terms energy: -112.272492 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -318.214185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.214185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238817 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.254 local terms energy: -113.680223 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -298.104959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.104959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.121422 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -81.357 Base-Backbone interact. energy: 0.033 local terms energy: -111.868778 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -284.910096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.910096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.982761 (E_RNA) where: Base-Base interactions energy: -173.205 where: short stacking energy: -82.789 Base-Backbone interact. energy: -1.200 local terms energy: -110.577497 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -270.644243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.664525 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.302 local terms energy: -99.769327 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -274.573919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.573919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628231 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.416 local terms energy: -94.290928 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -259.449529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.449529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.500650 (E_RNA) where: Base-Base interactions energy: -170.479 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.212 local terms energy: -88.810324 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -234.150467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.150467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.265005 (E_RNA) where: Base-Base interactions energy: -146.687 where: short stacking energy: -76.563 Base-Backbone interact. energy: 0.609 local terms energy: -88.187704 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -198.614328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.724728 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.861 local terms energy: -79.836423 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -202.582433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.582433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762033 (E_RNA) where: Base-Base interactions energy: -122.591 where: short stacking energy: -54.713 Base-Backbone interact. energy: -1.424 local terms energy: -78.746476 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -3.569 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -341.457216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.506265 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.219 local terms energy: -118.603624 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -310.804324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.804324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.097358 (E_RNA) where: Base-Base interactions energy: -189.778 where: short stacking energy: -100.468 Base-Backbone interact. energy: -1.694 local terms energy: -119.625193 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -25.663 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -310.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.414798 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -86.642 Base-Backbone interact. energy: -1.137 local terms energy: -101.003527 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -284.514357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539790 (E_RNA) where: Base-Base interactions energy: -179.644 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.078 local terms energy: -104.818468 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -269.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.307927 (E_RNA) where: Base-Base interactions energy: -172.743 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.713 local terms energy: -95.852039 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -266.480606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.480606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.486233 (E_RNA) where: Base-Base interactions energy: -168.742 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.243 local terms energy: -97.501257 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -258.915657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.915657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.136848 (E_RNA) where: Base-Base interactions energy: -157.621 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.501 local terms energy: -101.014365 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -250.468607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.468607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.603520 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.156 local terms energy: -93.518023 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -18.815 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -219.900080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.900080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146144 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -65.708 Base-Backbone interact. energy: -1.374 local terms energy: -88.016008 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -208.557206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652481 (E_RNA) where: Base-Base interactions energy: -139.515 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.341 local terms energy: -68.796281 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -341.525853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.630645 (E_RNA) where: Base-Base interactions energy: -230.705 where: short stacking energy: -100.034 Base-Backbone interact. energy: -1.075 local terms energy: -109.850514 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -342.100460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.100460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149435 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -97.532 Base-Backbone interact. energy: -2.618 local terms energy: -101.220772 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -281.927892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.927892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.012971 (E_RNA) where: Base-Base interactions energy: -181.908 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.411 local terms energy: -99.693598 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.514 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: 171 Temperature: 1.050000 Total energy: -275.488305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.488305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.789946 (E_RNA) where: Base-Base interactions energy: -172.490 where: short stacking energy: -85.526 Base-Backbone interact. energy: 0.792 local terms energy: -104.091926 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -282.434204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.434204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.593073 (E_RNA) where: Base-Base interactions energy: -179.125 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.186 local terms energy: -103.281666 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -284.311814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439779 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -91.837 Base-Backbone interact. energy: -2.344 local terms energy: -91.770629 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -15.625 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -248.262237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.262237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.318931 (E_RNA) where: Base-Base interactions energy: -156.888 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.108 local terms energy: -91.322770 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -223.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.349697 (E_RNA) where: Base-Base interactions energy: -126.482 where: short stacking energy: -61.085 Base-Backbone interact. energy: 0.504 local terms energy: -97.371075 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -204.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.605024 (E_RNA) where: Base-Base interactions energy: -120.670 where: short stacking energy: -50.563 Base-Backbone interact. energy: -1.516 local terms energy: -82.418637 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -221.570331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.570331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.805418 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.428 local terms energy: -81.535761 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -349.762297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.762297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809962 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -99.105 Base-Backbone interact. energy: -2.328 local terms energy: -120.233740 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.566 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -331.052914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052914 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -98.887 Base-Backbone interact. energy: 0.126 local terms energy: -107.390856 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -303.274698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.285705 (E_RNA) where: Base-Base interactions energy: -193.438 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.680 local terms energy: -109.167445 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -285.892018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122004 (E_RNA) where: Base-Base interactions energy: -184.233 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.719 local terms energy: -101.170172 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -292.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003836 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.325 local terms energy: -95.833439 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -269.864909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864909 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.331 local terms energy: -92.535077 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -259.246121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246121 (E_RNA) where: Base-Base interactions energy: -165.353 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.231 local terms energy: -93.661981 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -240.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.941616 (E_RNA) where: Base-Base interactions energy: -155.547 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.150 local terms energy: -85.245162 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -229.664044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.664044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.806568 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.179 local terms energy: -87.690023 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -190.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.859718 (E_RNA) where: Base-Base interactions energy: -112.894 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.632 local terms energy: -77.333506 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -344.030020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.030020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.030020 (E_RNA) where: Base-Base interactions energy: -231.960 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.575 local terms energy: -111.494984 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -353.685686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.685686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.795936 (E_RNA) where: Base-Base interactions energy: -247.080 where: short stacking energy: -102.256 Base-Backbone interact. energy: -1.512 local terms energy: -105.203214 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -287.209036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.237423 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -83.292 Base-Backbone interact. energy: -1.060 local terms energy: -105.309470 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -277.183511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218734 (E_RNA) where: Base-Base interactions energy: -170.750 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.657 local terms energy: -105.811834 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -244.763340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.006624 (E_RNA) where: Base-Base interactions energy: -147.682 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.423 local terms energy: -96.901621 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -254.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.347084 (E_RNA) where: Base-Base interactions energy: -154.866 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.089 local terms energy: -99.391589 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -253.741085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.741085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.760060 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -72.031 Base-Backbone interact. energy: -1.052 local terms energy: -84.382553 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -254.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.266604 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.097 local terms energy: -92.144887 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -229.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.545678 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.039 local terms energy: -86.060941 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -188.755642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.755642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.093154 (E_RNA) where: Base-Base interactions energy: -113.379 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.228 local terms energy: -75.485518 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -13.930 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -372.239152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239152 (E_RNA) where: Base-Base interactions energy: -263.022 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.725 local terms energy: -108.492667 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -327.571150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.620396 (E_RNA) where: Base-Base interactions energy: -213.480 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.226 local terms energy: -113.914361 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.403 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: 174 Temperature: 1.000000 Total energy: -310.445199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.445199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.619372 (E_RNA) where: Base-Base interactions energy: -194.523 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.745 local terms energy: -115.351083 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -306.756075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.756075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.795105 (E_RNA) where: Base-Base interactions energy: -195.873 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.277 local terms energy: -110.645358 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -273.036849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.036849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.126350 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.061 local terms energy: -111.475293 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -23.556 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -250.866585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.866585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.929306 (E_RNA) where: Base-Base interactions energy: -152.818 where: short stacking energy: -82.780 Base-Backbone interact. energy: 1.161 local terms energy: -99.272711 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -242.666469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.666469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.719588 (E_RNA) where: Base-Base interactions energy: -149.980 where: short stacking energy: -79.869 Base-Backbone interact. energy: -1.376 local terms energy: -91.363786 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -236.772442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.772442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.087578 (E_RNA) where: Base-Base interactions energy: -139.690 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.248 local terms energy: -97.149584 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -222.615003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.615003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627757 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.743 local terms energy: -86.749390 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -179.074478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.973265 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.519 local terms energy: -71.665434 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -1.864 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -352.423737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.423737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.524843 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -109.239 Base-Backbone interact. energy: -1.319 local terms energy: -109.807578 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -313.737624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.737624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.752732 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.077 local terms energy: -113.207127 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -322.006196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.006196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.006196 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.258 local terms energy: -114.553571 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -285.894086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190765 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -98.840 Base-Backbone interact. energy: 0.700 local terms energy: -100.364976 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -272.854615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.854615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928684 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.295 local terms energy: -102.484960 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -266.667331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.667331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.711520 (E_RNA) where: Base-Base interactions energy: -160.001 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.066 local terms energy: -106.644738 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -244.906392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.906392 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.258 local terms energy: -83.770786 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -220.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914583 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -61.088 Base-Backbone interact. energy: -0.365 local terms energy: -73.484991 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -238.768113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.159481 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -80.906 Base-Backbone interact. energy: 0.286 local terms energy: -88.581493 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -199.674168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.674168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.707672 (E_RNA) where: Base-Base interactions energy: -127.669 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.432 local terms energy: -71.606090 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -313.424963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.503763 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -112.960 Base-Backbone interact. energy: -1.981 local terms energy: -108.923491 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -24.420 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -334.191209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.191209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.228581 (E_RNA) where: Base-Base interactions energy: -223.838 where: short stacking energy: -103.944 Base-Backbone interact. energy: 3.131 local terms energy: -113.521447 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -295.734374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.734374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831119 (E_RNA) where: Base-Base interactions energy: -192.412 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.190 local terms energy: -103.228558 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -312.448615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.448615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.482895 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.405 local terms energy: -101.952124 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -270.097379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.097379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.276711 (E_RNA) where: Base-Base interactions energy: -160.477 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.980 local terms energy: -108.819317 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -257.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125524 (E_RNA) where: Base-Base interactions energy: -158.989 where: short stacking energy: -75.806 Base-Backbone interact. energy: 0.368 local terms energy: -99.504758 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -248.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170690 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.264 local terms energy: -83.917503 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.250000 Total energy: -211.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.090365 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.633 local terms energy: -81.698955 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -226.500098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.686036 (E_RNA) where: Base-Base interactions energy: -146.851 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.501 local terms energy: -79.333940 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -22.773 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -213.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.774370 (E_RNA) where: Base-Base interactions energy: -128.358 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.319 local terms energy: -85.097435 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -322.702068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935441 (E_RNA) where: Base-Base interactions energy: -197.969 where: short stacking energy: -111.572 Base-Backbone interact. energy: -1.678 local terms energy: -123.288717 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -336.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.952463 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.672 local terms energy: -103.507088 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -303.705515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801364 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.436 local terms energy: -107.707721 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -282.076887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.129286 (E_RNA) where: Base-Base interactions energy: -173.655 where: short stacking energy: -88.391 Base-Backbone interact. energy: 0.193 local terms energy: -108.667087 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -318.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914423 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -94.505 Base-Backbone interact. energy: 0.960 local terms energy: -107.676849 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -274.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022891 (E_RNA) where: Base-Base interactions energy: -175.550 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.195 local terms energy: -99.278202 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -242.879776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.879776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.115429 (E_RNA) where: Base-Base interactions energy: -150.606 where: short stacking energy: -68.594 Base-Backbone interact. energy: 0.239 local terms energy: -92.748019 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -243.454132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.454132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.598801 (E_RNA) where: Base-Base interactions energy: -151.339 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.359 local terms energy: -91.900422 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -217.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.487608 (E_RNA) where: Base-Base interactions energy: -135.282 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.205 local terms energy: -82.000266 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -200.316827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.316827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.610931 (E_RNA) where: Base-Base interactions energy: -114.572 where: short stacking energy: -64.394 Base-Backbone interact. energy: 0.123 local terms energy: -86.161659 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -12.647 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -338.765817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.765817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.768801 (E_RNA) where: Base-Base interactions energy: -230.025 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.170 local terms energy: -108.574368 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -306.042780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103358 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.174 local terms energy: -111.302438 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -315.200644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232086 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.161 local terms energy: -109.920786 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -282.937098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941390 (E_RNA) where: Base-Base interactions energy: -185.907 where: short stacking energy: -79.853 Base-Backbone interact. energy: 2.436 local terms energy: -99.470264 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -284.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.982214 (E_RNA) where: Base-Base interactions energy: -182.636 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.171 local terms energy: -102.175141 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -17.106 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -263.375202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.459242 (E_RNA) where: Base-Base interactions energy: -162.468 where: short stacking energy: -72.394 Base-Backbone interact. energy: -1.467 local terms energy: -99.523817 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -239.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.819779 (E_RNA) where: Base-Base interactions energy: -148.851 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.252 local terms energy: -90.717044 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.654 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -244.400456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.400456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.745111 (E_RNA) where: Base-Base interactions energy: -145.561 where: short stacking energy: -73.133 Base-Backbone interact. energy: 0.721 local terms energy: -99.905712 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -16.304 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -217.368186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.269529 (E_RNA) where: Base-Base interactions energy: -123.069 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.192 local terms energy: -97.007873 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -221.596839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.596839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.161641 (E_RNA) where: Base-Base interactions energy: -134.663 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.315 local terms energy: -89.184160 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -10.471 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -343.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781290 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.366 local terms energy: -112.117180 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -286.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.338051 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -74.512 Base-Backbone interact. energy: -3.017 local terms energy: -107.564543 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -296.360068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.360068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.364626 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.745 local terms energy: -99.957099 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -302.616895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.616895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797241 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.394 local terms energy: -104.429579 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -269.225267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.225267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.225267 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.229 local terms energy: -97.732852 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -270.877958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.008614 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.237 local terms energy: -94.462472 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -254.106514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.106514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132304 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.393 local terms energy: -104.426701 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -243.249035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.249035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.271364 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.202 local terms energy: -94.702263 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -217.322418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.322418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.347816 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.157 local terms energy: -80.968095 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -198.387250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.387250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.387250 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -65.685 Base-Backbone interact. energy: 2.176 local terms energy: -76.519605 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -336.311776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379424 (E_RNA) where: Base-Base interactions energy: -220.680 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.398 local terms energy: -115.300999 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -23.373 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -280.958864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958864 (E_RNA) where: Base-Base interactions energy: -182.762 where: short stacking energy: -81.143 Base-Backbone interact. energy: -0.159 local terms energy: -98.037315 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -282.848467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.848982 (E_RNA) where: Base-Base interactions energy: -176.509 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.291 local terms energy: -106.049453 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -300.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.377693 (E_RNA) where: Base-Base interactions energy: -184.412 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.368 local terms energy: -115.597608 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -280.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741377 (E_RNA) where: Base-Base interactions energy: -178.737 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.139 local terms energy: -101.865501 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -280.244151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.263989 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.356 local terms energy: -99.097773 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -254.892787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.892787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957398 (E_RNA) where: Base-Base interactions energy: -172.279 where: short stacking energy: -78.429 Base-Backbone interact. energy: -1.754 local terms energy: -80.923600 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -230.309549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.309549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.388086 (E_RNA) where: Base-Base interactions energy: -150.834 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.880 local terms energy: -78.674216 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -211.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.700024 (E_RNA) where: Base-Base interactions energy: -133.033 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.122 local terms energy: -79.544527 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -204.698521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.698521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.916256 (E_RNA) where: Base-Base interactions energy: -126.032 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.311 local terms energy: -78.572450 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -340.192994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.192994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.195765 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -98.719 Base-Backbone interact. energy: -0.418 local terms energy: -117.561005 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -296.499225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.499225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.579406 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.293 local terms energy: -101.970794 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -276.521361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.521361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.521361 (E_RNA) where: Base-Base interactions energy: -167.369 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.473 local terms energy: -108.679710 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -286.739677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.739677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.760124 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -82.508 Base-Backbone interact. energy: -1.854 local terms energy: -105.354163 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -266.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803394 (E_RNA) where: Base-Base interactions energy: -176.300 where: short stacking energy: -81.144 Base-Backbone interact. energy: 1.187 local terms energy: -91.689832 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -13.489 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -276.366105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.366105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.571096 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.519 local terms energy: -104.262660 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -266.866582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.866582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.958400 (E_RNA) where: Base-Base interactions energy: -167.229 where: short stacking energy: -74.862 Base-Backbone interact. energy: -0.978 local terms energy: -98.751613 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -255.798604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.798604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.895044 (E_RNA) where: Base-Base interactions energy: -151.581 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.065 local terms energy: -104.249790 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -231.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.232078 (E_RNA) where: Base-Base interactions energy: -138.846 where: short stacking energy: -64.801 Base-Backbone interact. energy: 2.602 local terms energy: -94.988686 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -202.559204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.559204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658930 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.935 local terms energy: -80.476268 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -332.289842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.289842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.289842 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.442 local terms energy: -111.620854 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -300.330341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.330341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.370131 (E_RNA) where: Base-Base interactions energy: -186.572 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.499 local terms energy: -113.299789 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -282.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.155503 (E_RNA) where: Base-Base interactions energy: -177.251 where: short stacking energy: -94.520 Base-Backbone interact. energy: 0.752 local terms energy: -105.655745 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -290.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498464 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.069 local terms energy: -104.099953 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.551 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -292.882754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.882754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.921025 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -90.396 Base-Backbone interact. energy: -2.182 local terms energy: -101.444042 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -250.816180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.816180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.883987 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -78.010 Base-Backbone interact. energy: 0.560 local terms energy: -90.762970 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -254.131669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.131669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.212877 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -83.118 Base-Backbone interact. energy: -1.208 local terms energy: -102.771167 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -238.671684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.671684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.804871 (E_RNA) where: Base-Base interactions energy: -143.371 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.440 local terms energy: -94.993837 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -14.718 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -224.206442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.242922 (E_RNA) where: Base-Base interactions energy: -143.028 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.140 local terms energy: -81.074608 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -208.394980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.394980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.587191 (E_RNA) where: Base-Base interactions energy: -124.923 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.208 local terms energy: -83.455894 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -333.350839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350839 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.562 local terms energy: -114.767262 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -293.836907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.836907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.861014 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.852 local terms energy: -107.165645 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -302.602878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.608280 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -94.257 Base-Backbone interact. energy: 0.407 local terms energy: -114.020171 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -294.204097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.204097 (E_RNA) where: Base-Base interactions energy: -186.190 where: short stacking energy: -94.920 Base-Backbone interact. energy: -1.246 local terms energy: -106.767977 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -266.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.480690 (E_RNA) where: Base-Base interactions energy: -162.460 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.174 local terms energy: -103.846774 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -253.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.834763 (E_RNA) where: Base-Base interactions energy: -157.707 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.137 local terms energy: -95.990793 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -251.446761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.446761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509114 (E_RNA) where: Base-Base interactions energy: -156.804 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.873 local terms energy: -93.831672 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -225.335607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.335607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655479 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -66.846 Base-Backbone interact. energy: -0.599 local terms energy: -82.702199 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -208.921843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.921843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.053866 (E_RNA) where: Base-Base interactions energy: -131.781 where: short stacking energy: -64.759 Base-Backbone interact. energy: 1.164 local terms energy: -78.437409 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -182.933539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.933539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067439 (E_RNA) where: Base-Base interactions energy: -110.096 where: short stacking energy: -59.798 Base-Backbone interact. energy: 2.212 local terms energy: -81.183265 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 6.134 (S_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: 184 Temperature: 0.900000 Total energy: -343.473104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.473104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.473104 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.302 local terms energy: -119.994675 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -317.166038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216531 (E_RNA) where: Base-Base interactions energy: -202.185 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.204 local terms energy: -114.827070 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -24.493 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -317.422671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.469330 (E_RNA) where: Base-Base interactions energy: -201.742 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.125 local terms energy: -115.602718 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -24.416 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -281.607131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613968 (E_RNA) where: Base-Base interactions energy: -179.119 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.411 local terms energy: -102.083827 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -296.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759736 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.201 local terms energy: -107.908080 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -240.302510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445703 (E_RNA) where: Base-Base interactions energy: -149.478 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.294 local terms energy: -90.673545 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -252.894652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.894652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.990745 (E_RNA) where: Base-Base interactions energy: -156.256 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.383 local terms energy: -96.351634 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -235.597187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.597187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.600253 (E_RNA) where: Base-Base interactions energy: -146.753 where: short stacking energy: -71.022 Base-Backbone interact. energy: -0.181 local terms energy: -88.666397 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -211.472328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.472328 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.016 local terms energy: -87.275469 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -190.992000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.992000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.345023 (E_RNA) where: Base-Base interactions energy: -109.445 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.179 local terms energy: -81.720959 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -345.676069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.697940 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -95.640 Base-Backbone interact. energy: -1.995 local terms energy: -114.749114 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -319.189189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234534 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.606 local terms energy: -121.022712 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -298.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201490 (E_RNA) where: Base-Base interactions energy: -188.570 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.625 local terms energy: -109.006526 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -285.745752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.745752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932090 (E_RNA) where: Base-Base interactions energy: -175.373 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.144 local terms energy: -110.415245 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -264.498682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.539371 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.372 local terms energy: -95.529657 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -260.341380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.341380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421596 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.666 local terms energy: -94.246790 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -229.698107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.752075 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -64.505 Base-Backbone interact. energy: 0.875 local terms energy: -90.432177 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -227.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.289281 (E_RNA) where: Base-Base interactions energy: -137.391 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.371 local terms energy: -89.526812 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -212.612659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.612659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.612659 (E_RNA) where: Base-Base interactions energy: -133.231 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.106 local terms energy: -79.275463 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -215.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.182990 (E_RNA) where: Base-Base interactions energy: -139.519 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.311 local terms energy: -76.352650 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -332.791133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.791133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.809083 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -98.704 Base-Backbone interact. energy: -0.675 local terms energy: -115.455332 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -300.393667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.433014 (E_RNA) where: Base-Base interactions energy: -189.541 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.115 local terms energy: -110.777305 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -300.630105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.630105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.647042 (E_RNA) where: Base-Base interactions energy: -195.129 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.284 local terms energy: -105.234840 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -288.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.631522 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.160 local terms energy: -101.107661 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -280.791174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.791174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.972204 (E_RNA) where: Base-Base interactions energy: -183.549 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.195 local terms energy: -97.228910 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -257.430668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.430668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.586729 (E_RNA) where: Base-Base interactions energy: -152.873 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.154 local terms energy: -104.559734 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -253.510880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.510880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.514123 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.487 local terms energy: -91.135218 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -234.257823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.257823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.372767 (E_RNA) where: Base-Base interactions energy: -151.890 where: short stacking energy: -81.432 Base-Backbone interact. energy: -0.364 local terms energy: -82.118804 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -213.727907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.781032 (E_RNA) where: Base-Base interactions energy: -127.162 where: short stacking energy: -76.373 Base-Backbone interact. energy: 0.841 local terms energy: -87.460240 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -232.644090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.814175 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -63.020 Base-Backbone interact. energy: -1.291 local terms energy: -96.405281 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -336.624151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.649858 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.701 local terms energy: -115.150788 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -301.520640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.520640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.628480 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.447 local terms energy: -101.404375 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -306.862178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.970738 (E_RNA) where: Base-Base interactions energy: -191.987 where: short stacking energy: -95.371 Base-Backbone interact. energy: 0.027 local terms energy: -115.010293 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -289.909767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.909767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.916556 (E_RNA) where: Base-Base interactions energy: -191.337 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.381 local terms energy: -98.198357 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -277.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.653014 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -86.770 Base-Backbone interact. energy: -1.089 local terms energy: -97.747227 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -288.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248257 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.434 local terms energy: -107.070924 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -231.929629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.929629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.929629 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -79.993 Base-Backbone interact. energy: 0.385 local terms energy: -91.702020 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: -0.000 (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: 187 Temperature: 1.250000 Total energy: -248.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.735278 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.336 local terms energy: -89.183900 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -239.499593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.499593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.541734 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.230 local terms energy: -82.844641 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -229.721637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.721637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902750 (E_RNA) where: Base-Base interactions energy: -139.558 where: short stacking energy: -79.200 Base-Backbone interact. energy: 0.976 local terms energy: -91.320722 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -346.324095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.324095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.370912 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.383 local terms energy: -115.026877 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -315.569579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.569579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.699694 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.163 local terms energy: -106.827909 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -305.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.109954 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.216 local terms energy: -109.880015 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -24.243 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -281.679420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.917463 (E_RNA) where: Base-Base interactions energy: -177.559 where: short stacking energy: -95.865 Base-Backbone interact. energy: 0.357 local terms energy: -104.715159 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -289.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.426281 (E_RNA) where: Base-Base interactions energy: -186.113 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.427 local terms energy: -102.886061 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -262.002042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.221343 (E_RNA) where: Base-Base interactions energy: -173.126 where: short stacking energy: -80.575 Base-Backbone interact. energy: -1.470 local terms energy: -87.625238 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -238.623545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.623545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.694439 (E_RNA) where: Base-Base interactions energy: -150.107 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.417 local terms energy: -88.170169 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -244.378215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.397958 (E_RNA) where: Base-Base interactions energy: -162.664 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.773 local terms energy: -80.960310 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -250.175116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.175116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.184100 (E_RNA) where: Base-Base interactions energy: -159.460 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.243 local terms energy: -90.481307 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -182.563202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.563202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.186874 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -61.237 Base-Backbone interact. energy: -2.038 local terms energy: -68.819393 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -9.908 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -337.839438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882821 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.510 local terms energy: -112.988264 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -313.895989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.068415 (E_RNA) where: Base-Base interactions energy: -201.974 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.407 local terms energy: -111.687386 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -299.601312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.601312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.601312 (E_RNA) where: Base-Base interactions energy: -189.410 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.199 local terms energy: -109.992464 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -270.006951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.006951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397522 (E_RNA) where: Base-Base interactions energy: -176.412 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.853 local terms energy: -93.132583 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -258.386021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.437038 (E_RNA) where: Base-Base interactions energy: -161.419 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.380 local terms energy: -96.637910 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -271.036650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.036650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.041639 (E_RNA) where: Base-Base interactions energy: -172.167 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.778 local terms energy: -98.096196 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -242.875689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.875689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.977113 (E_RNA) where: Base-Base interactions energy: -144.692 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.108 local terms energy: -98.177201 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -219.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357562 (E_RNA) where: Base-Base interactions energy: -150.997 where: short stacking energy: -76.392 Base-Backbone interact. energy: -1.517 local terms energy: -66.843660 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -233.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.054050 (E_RNA) where: Base-Base interactions energy: -150.057 where: short stacking energy: -76.266 Base-Backbone interact. energy: 0.444 local terms energy: -84.440954 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -197.715525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.715525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037751 (E_RNA) where: Base-Base interactions energy: -114.726 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.193 local terms energy: -84.118859 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -336.458378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.480548 (E_RNA) where: Base-Base interactions energy: -225.835 where: short stacking energy: -104.627 Base-Backbone interact. energy: 0.314 local terms energy: -110.959517 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -306.909971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.909971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.035765 (E_RNA) where: Base-Base interactions energy: -198.808 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.161 local terms energy: -108.067284 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -295.098919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.098919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.109870 (E_RNA) where: Base-Base interactions energy: -183.768 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.377 local terms energy: -110.964253 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -271.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010940 (E_RNA) where: Base-Base interactions energy: -167.090 where: short stacking energy: -89.188 Base-Backbone interact. energy: -1.159 local terms energy: -103.762033 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -264.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489277 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -75.824 Base-Backbone interact. energy: -0.591 local terms energy: -95.588701 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -247.270139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.270139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.270139 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.219 local terms energy: -92.787874 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -238.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.056141 (E_RNA) where: Base-Base interactions energy: -138.548 where: short stacking energy: -73.729 Base-Backbone interact. energy: -1.872 local terms energy: -98.635880 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -236.482397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.482397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.483085 (E_RNA) where: Base-Base interactions energy: -141.094 where: short stacking energy: -75.415 Base-Backbone interact. energy: 0.175 local terms energy: -95.563814 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -245.706085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.706085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.753015 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.162 local terms energy: -94.118477 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -229.949266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.949266 (E_RNA) where: Base-Base interactions energy: -144.641 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.201 local terms energy: -85.106873 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 0.900000 Total energy: -344.010208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.010208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.039316 (E_RNA) where: Base-Base interactions energy: -232.265 where: short stacking energy: -102.598 Base-Backbone interact. energy: 0.576 local terms energy: -112.351240 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -326.565437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615159 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.090 local terms energy: -117.505746 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -26.452 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -307.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.758342 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.806 local terms energy: -99.922429 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -282.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350544 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.340 local terms energy: -105.628097 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -274.298325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.298325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.380229 (E_RNA) where: Base-Base interactions energy: -170.272 where: short stacking energy: -73.542 Base-Backbone interact. energy: -1.017 local terms energy: -103.091584 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -264.632317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.632317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.638793 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -98.038 Base-Backbone interact. energy: -2.276 local terms energy: -109.217364 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -233.502456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.504387 (E_RNA) where: Base-Base interactions energy: -150.202 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.194 local terms energy: -83.107631 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -244.384660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.464201 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -57.648 Base-Backbone interact. energy: -1.091 local terms energy: -90.208669 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -245.067730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.067730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.580198 (E_RNA) where: Base-Base interactions energy: -149.236 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.317 local terms energy: -96.027671 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -217.074941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.133668 (E_RNA) where: Base-Base interactions energy: -137.913 where: short stacking energy: -65.195 Base-Backbone interact. energy: 1.641 local terms energy: -80.861837 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -341.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.278293 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -98.649 Base-Backbone interact. energy: 1.828 local terms energy: -115.526779 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -331.425650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.425650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.470582 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.698 local terms energy: -124.764692 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -300.613777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.613777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.694842 (E_RNA) where: Base-Base interactions energy: -203.644 where: short stacking energy: -87.725 Base-Backbone interact. energy: -0.294 local terms energy: -96.757600 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -279.015433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017724 (E_RNA) where: Base-Base interactions energy: -188.622 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.400 local terms energy: -89.995558 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -281.734965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.734965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.754035 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.172 local terms energy: -86.115044 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -249.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.458196 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -74.159 Base-Backbone interact. energy: -1.181 local terms energy: -83.951612 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -264.979433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.979433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134907 (E_RNA) where: Base-Base interactions energy: -171.284 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.042 local terms energy: -93.808845 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -222.225765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.225765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359066 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.740 local terms energy: -91.083922 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -13.214 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -217.704359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.704359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.704359 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.423 local terms energy: -86.566088 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -204.511925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.511925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.568646 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -69.312 Base-Backbone interact. energy: 0.723 local terms energy: -78.396820 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -357.897558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.897558 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.159 local terms energy: -111.046212 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -335.920916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.920916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119660 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.062 local terms energy: -114.920978 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -24.508 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: 193 Temperature: 1.000000 Total energy: -297.255286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325940 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.268 local terms energy: -100.715091 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -292.806226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.806226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851155 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.199 local terms energy: -99.883002 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -284.952696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.952696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.012494 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -85.239 Base-Backbone interact. energy: -0.139 local terms energy: -107.243773 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -279.470016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.470016 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.488 local terms energy: -93.533865 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -214.844220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.844220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.920566 (E_RNA) where: Base-Base interactions energy: -130.047 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.191 local terms energy: -84.681795 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -231.650764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.650764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.786355 (E_RNA) where: Base-Base interactions energy: -143.372 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.266 local terms energy: -88.149001 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -217.683575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.683575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.616075 (E_RNA) where: Base-Base interactions energy: -126.349 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.123 local terms energy: -92.144069 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -12.113 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -218.662845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.662845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702584 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.227 local terms energy: -83.402142 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -360.655819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.707372 (E_RNA) where: Base-Base interactions energy: -249.430 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.378 local terms energy: -110.899769 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -315.512216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553303 (E_RNA) where: Base-Base interactions energy: -205.129 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.885 local terms energy: -109.539497 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -303.672367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.672367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.672367 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.320 local terms energy: -108.800741 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -281.053040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.053040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.053040 (E_RNA) where: Base-Base interactions energy: -178.808 where: short stacking energy: -84.520 Base-Backbone interact. energy: 0.165 local terms energy: -102.409876 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -266.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.133350 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.105 local terms energy: -88.513261 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -17.760 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -268.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.481757 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.897 local terms energy: -97.944271 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -248.512806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.683822 (E_RNA) where: Base-Base interactions energy: -156.967 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.318 local terms energy: -91.398469 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -209.217116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.217116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.463167 (E_RNA) where: Base-Base interactions energy: -133.061 where: short stacking energy: -59.475 Base-Backbone interact. energy: -1.049 local terms energy: -75.353540 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -213.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.414251 (E_RNA) where: Base-Base interactions energy: -133.976 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.486 local terms energy: -79.952483 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -6.702 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -222.955511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.955511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.197307 (E_RNA) where: Base-Base interactions energy: -136.199 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.100 local terms energy: -86.897447 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -359.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.764580 (E_RNA) where: Base-Base interactions energy: -246.584 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.712 local terms energy: -112.468782 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -25.062 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -320.969137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.200461 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.609 local terms energy: -116.088350 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -26.676 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -293.024444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112381 (E_RNA) where: Base-Base interactions energy: -184.024 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.127 local terms energy: -108.961343 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -289.800273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802072 (E_RNA) where: Base-Base interactions energy: -183.876 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.169 local terms energy: -105.756635 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -279.266379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.266379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.272528 (E_RNA) where: Base-Base interactions energy: -168.014 where: short stacking energy: -83.878 Base-Backbone interact. energy: -1.234 local terms energy: -110.024192 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -267.149165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152034 (E_RNA) where: Base-Base interactions energy: -172.559 where: short stacking energy: -88.027 Base-Backbone interact. energy: -1.174 local terms energy: -93.418775 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -252.965886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.965886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264391 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.545 local terms energy: -92.571373 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -17.883 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -231.111095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.111095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407408 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.711 local terms energy: -88.528616 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -216.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.664778 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -54.162 Base-Backbone interact. energy: 1.814 local terms energy: -84.205693 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -196.433595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.433595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.562338 (E_RNA) where: Base-Base interactions energy: -115.036 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.559 local terms energy: -80.967748 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -356.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164086 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.258 local terms energy: -117.001051 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -307.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198496 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -103.467 Base-Backbone interact. energy: -1.124 local terms energy: -110.718752 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -291.588417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.588417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.588417 (E_RNA) where: Base-Base interactions energy: -176.391 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.393 local terms energy: -114.804480 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -300.049560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.049560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.222925 (E_RNA) where: Base-Base interactions energy: -196.726 where: short stacking energy: -105.070 Base-Backbone interact. energy: -0.331 local terms energy: -103.165583 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -25.263 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -286.043617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.043617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.248177 (E_RNA) where: Base-Base interactions energy: -179.014 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.296 local terms energy: -106.938896 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -259.027777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033758 (E_RNA) where: Base-Base interactions energy: -174.076 where: short stacking energy: -89.639 Base-Backbone interact. energy: -1.975 local terms energy: -82.982751 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -269.062768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.062768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119703 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.244 local terms energy: -96.127478 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -217.734726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.734726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987071 (E_RNA) where: Base-Base interactions energy: -140.851 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.414 local terms energy: -76.722215 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -213.435544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.435544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.501285 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.525 local terms energy: -85.590815 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -215.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.227391 (E_RNA) where: Base-Base interactions energy: -126.643 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.412 local terms energy: -88.172765 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -357.735238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807221 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -109.911 Base-Backbone interact. energy: -0.212 local terms energy: -114.232122 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -301.253236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.253236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.394402 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.242 local terms energy: -106.953730 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -304.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.792610 (E_RNA) where: Base-Base interactions energy: -188.315 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.598 local terms energy: -115.879207 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -291.481205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.481205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.569547 (E_RNA) where: Base-Base interactions energy: -191.896 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.896 local terms energy: -98.777120 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -285.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.950831 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.651 local terms energy: -102.084294 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -270.605441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.605441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624674 (E_RNA) where: Base-Base interactions energy: -163.449 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.088 local terms energy: -107.087483 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -244.311559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.362538 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -65.374 Base-Backbone interact. energy: -1.639 local terms energy: -98.981264 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -247.513792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.513792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.753427 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.090 local terms energy: -91.365528 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -17.377 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -235.395952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.395952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.470149 (E_RNA) where: Base-Base interactions energy: -135.484 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.970 local terms energy: -99.015314 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -220.290071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.290071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.290071 (E_RNA) where: Base-Base interactions energy: -130.185 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.347 local terms energy: -89.758027 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 0.900000 Total energy: -353.371551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475873 (E_RNA) where: Base-Base interactions energy: -239.818 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.934 local terms energy: -112.723643 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -301.122902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.122902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.147746 (E_RNA) where: Base-Base interactions energy: -188.849 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.176 local terms energy: -112.122989 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -299.067090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.067090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.160303 (E_RNA) where: Base-Base interactions energy: -188.877 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.300 local terms energy: -109.983465 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -291.680997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680997 (E_RNA) where: Base-Base interactions energy: -181.697 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.488 local terms energy: -109.496123 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -274.576998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.576998 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.579 local terms energy: -106.452270 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -248.884776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.884776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.967734 (E_RNA) where: Base-Base interactions energy: -160.272 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.221 local terms energy: -88.474427 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.920 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -253.284252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.284252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.451927 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.960 local terms energy: -83.118434 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -250.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.560269 (E_RNA) where: Base-Base interactions energy: -169.432 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.318 local terms energy: -80.810123 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -228.100792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.304697 (E_RNA) where: Base-Base interactions energy: -140.408 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.006 local terms energy: -87.891439 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -200.379871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.379871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.453725 (E_RNA) where: Base-Base interactions energy: -125.376 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.285 local terms energy: -74.792891 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -339.004178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.038851 (E_RNA) where: Base-Base interactions energy: -230.742 where: short stacking energy: -89.376 Base-Backbone interact. energy: -1.151 local terms energy: -107.146081 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -317.475027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.475027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516178 (E_RNA) where: Base-Base interactions energy: -199.864 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.673 local terms energy: -116.979642 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -296.915255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.915255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.948527 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.783 local terms energy: -110.793942 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -282.198138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.198138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.249225 (E_RNA) where: Base-Base interactions energy: -186.507 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.562 local terms energy: -95.179938 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -283.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.633968 (E_RNA) where: Base-Base interactions energy: -178.356 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.130 local terms energy: -105.148714 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -260.782135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.801389 (E_RNA) where: Base-Base interactions energy: -170.076 where: short stacking energy: -75.325 Base-Backbone interact. energy: 1.086 local terms energy: -91.811407 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -242.455347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.455347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.480937 (E_RNA) where: Base-Base interactions energy: -152.441 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.636 local terms energy: -89.404202 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -241.106244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.166466 (E_RNA) where: Base-Base interactions energy: -160.394 where: short stacking energy: -68.749 Base-Backbone interact. energy: -1.066 local terms energy: -79.706583 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -233.465587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.465587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.522571 (E_RNA) where: Base-Base interactions energy: -136.631 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.367 local terms energy: -96.524649 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -199.797618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.797618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.383410 (E_RNA) where: Base-Base interactions energy: -120.122 where: short stacking energy: -44.265 Base-Backbone interact. energy: 0.301 local terms energy: -80.562249 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -5.912 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: 200 Temperature: 0.900000 Total energy: -350.012462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.118796 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.723 local terms energy: -105.789984 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -295.283351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.283351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.306487 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.604 local terms energy: -104.750660 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -298.477116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.574043 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.439 local terms energy: -108.191534 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -295.145719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408023 (E_RNA) where: Base-Base interactions energy: -184.166 where: short stacking energy: -91.881 Base-Backbone interact. energy: 0.259 local terms energy: -111.501061 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -274.265283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.265283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.281801 (E_RNA) where: Base-Base interactions energy: -174.979 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.452 local terms energy: -98.851251 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -262.997920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.997920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.137002 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.114 local terms energy: -93.497797 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -238.636104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.636104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.640268 (E_RNA) where: Base-Base interactions energy: -150.579 where: short stacking energy: -73.950 Base-Backbone interact. energy: 0.242 local terms energy: -88.303304 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -238.166582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.226172 (E_RNA) where: Base-Base interactions energy: -158.608 where: short stacking energy: -60.843 Base-Backbone interact. energy: 2.409 local terms energy: -82.027895 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -230.911979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.911979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964093 (E_RNA) where: Base-Base interactions energy: -144.068 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.322 local terms energy: -86.573385 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -193.983037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.983037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.671578 (E_RNA) where: Base-Base interactions energy: -118.959 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.368 local terms energy: -75.345299 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -13.834 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -330.423904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.486721 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.437 local terms energy: -110.210495 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -21.687 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -305.035927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.035927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.108352 (E_RNA) where: Base-Base interactions energy: -199.115 where: short stacking energy: -102.156 Base-Backbone interact. energy: 0.651 local terms energy: -106.643754 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -293.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.147057 (E_RNA) where: Base-Base interactions energy: -178.504 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.028 local terms energy: -114.615702 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -291.831686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.918629 (E_RNA) where: Base-Base interactions energy: -180.859 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.079 local terms energy: -110.980874 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -277.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609688 (E_RNA) where: Base-Base interactions energy: -161.394 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.003 local terms energy: -116.213369 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -270.589963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.589963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.706692 (E_RNA) where: Base-Base interactions energy: -172.398 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.116 local terms energy: -98.192096 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -230.612797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.648185 (E_RNA) where: Base-Base interactions energy: -140.123 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.048 local terms energy: -90.477224 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -246.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.535314 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.607 local terms energy: -91.675716 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -201.691293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.691293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.699287 (E_RNA) where: Base-Base interactions energy: -117.484 where: short stacking energy: -63.170 Base-Backbone interact. energy: -1.505 local terms energy: -83.710205 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -191.330519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.043203 (E_RNA) where: Base-Base interactions energy: -121.882 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.291 local terms energy: -71.870386 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -4.363 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -315.592622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679376 (E_RNA) where: Base-Base interactions energy: -202.155 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.166 local terms energy: -113.358003 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -318.000786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151437 (E_RNA) where: Base-Base interactions energy: -213.922 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.745 local terms energy: -104.974974 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -305.936746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.936746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.945120 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.116 local terms energy: -117.983696 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -288.731503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792744 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.492 local terms energy: -109.986077 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -276.029955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.029955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.115351 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -85.420 Base-Backbone interact. energy: -1.731 local terms energy: -109.854857 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -19.404 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -267.220494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.220494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.232163 (E_RNA) where: Base-Base interactions energy: -182.996 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.134 local terms energy: -84.101873 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -257.472146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.472146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.825608 (E_RNA) where: Base-Base interactions energy: -162.146 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.124 local terms energy: -95.555781 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -217.415591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.415591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.415591 (E_RNA) where: Base-Base interactions energy: -131.751 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.257 local terms energy: -85.407710 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -201.851399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.908312 (E_RNA) where: Base-Base interactions energy: -124.286 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.326 local terms energy: -77.296823 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -214.925937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.925937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965655 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -59.528 Base-Backbone interact. energy: 2.515 local terms energy: -97.140940 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -334.399558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.399558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.399558 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.116 local terms energy: -116.143439 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -299.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903227 (E_RNA) where: Base-Base interactions energy: -178.779 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.967 local terms energy: -120.157246 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -320.121339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121339 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -102.788 Base-Backbone interact. energy: 1.017 local terms energy: -103.292184 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -290.381983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.381983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.479544 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.359 local terms energy: -106.132553 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -264.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.835643 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.584 local terms energy: -114.712579 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -279.539210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.539210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.566696 (E_RNA) where: Base-Base interactions energy: -178.755 where: short stacking energy: -77.553 Base-Backbone interact. energy: -1.469 local terms energy: -99.342766 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -232.939428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.939428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939428 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.175 local terms energy: -87.312615 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -210.682845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859459 (E_RNA) where: Base-Base interactions energy: -134.902 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.335 local terms energy: -75.622206 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -226.101387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.101387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.141827 (E_RNA) where: Base-Base interactions energy: -135.489 where: short stacking energy: -63.793 Base-Backbone interact. energy: 0.890 local terms energy: -91.542707 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -204.739201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.760838 (E_RNA) where: Base-Base interactions energy: -122.590 where: short stacking energy: -49.410 Base-Backbone interact. energy: -0.699 local terms energy: -81.470924 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -323.239986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252544 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -107.151 Base-Backbone interact. energy: 0.098 local terms energy: -120.574187 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -288.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.036091 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -96.557 Base-Backbone interact. energy: 0.036 local terms energy: -111.244145 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -327.952770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.952770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970788 (E_RNA) where: Base-Base interactions energy: -221.255 where: short stacking energy: -105.545 Base-Backbone interact. energy: 1.222 local terms energy: -107.938015 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -287.329106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.329106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.447823 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.247 local terms energy: -106.679883 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -23.614 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -278.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811103 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.343 local terms energy: -99.411810 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -258.928972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.056384 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.008 local terms energy: -92.782819 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -21.445 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -236.903630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.903630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939890 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.169 local terms energy: -95.414881 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -225.812222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.053330 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -75.211 Base-Backbone interact. energy: -0.186 local terms energy: -90.878652 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -206.669402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.669402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278951 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.722 local terms energy: -82.795947 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -9.481 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -205.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.670070 (E_RNA) where: Base-Base interactions energy: -135.855 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.354 local terms energy: -69.461901 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -325.820714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.820714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888177 (E_RNA) where: Base-Base interactions energy: -217.873 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.479 local terms energy: -107.535922 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.283 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -325.658529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658529 (E_RNA) where: Base-Base interactions energy: -222.652 where: short stacking energy: -90.170 Base-Backbone interact. energy: -1.080 local terms energy: -101.926606 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -298.238071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.238071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277902 (E_RNA) where: Base-Base interactions energy: -187.385 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.012 local terms energy: -110.880919 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -284.032895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.032895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.149834 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.417 local terms energy: -107.749293 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -289.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.381934 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.470 local terms energy: -110.719320 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 2.276 (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: 205 Temperature: 1.150000 Total energy: -276.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626991 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.099 local terms energy: -111.490142 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -238.445456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.480975 (E_RNA) where: Base-Base interactions energy: -162.207 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.810 local terms energy: -75.464790 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -243.887237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.887237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887237 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -66.792 Base-Backbone interact. energy: -1.247 local terms energy: -81.028838 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -218.177994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.177994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.240618 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.011 local terms energy: -80.136781 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -213.602872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.602872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.694073 (E_RNA) where: Base-Base interactions energy: -137.141 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.350 local terms energy: -76.203281 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -326.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656071 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -101.397 Base-Backbone interact. energy: -1.160 local terms energy: -108.473629 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -318.564089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.564089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.565368 (E_RNA) where: Base-Base interactions energy: -202.169 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.347 local terms energy: -116.049683 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -311.905034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.905034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924231 (E_RNA) where: Base-Base interactions energy: -209.825 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.173 local terms energy: -101.925943 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -285.765110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.765110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.925345 (E_RNA) where: Base-Base interactions energy: -175.218 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.018 local terms energy: -110.689730 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -265.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.514450 (E_RNA) where: Base-Base interactions energy: -167.391 where: short stacking energy: -74.791 Base-Backbone interact. energy: -1.569 local terms energy: -96.554551 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -257.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.346603 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.747 local terms energy: -91.945642 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -16.857 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -254.080096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.080096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.151322 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.330 local terms energy: -96.681136 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -228.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178058 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -64.556 Base-Backbone interact. energy: -1.684 local terms energy: -79.963599 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -242.805712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.805712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.898023 (E_RNA) where: Base-Base interactions energy: -160.026 where: short stacking energy: -74.761 Base-Backbone interact. energy: -0.651 local terms energy: -82.220941 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -222.244692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.303896 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.135 local terms energy: -77.227725 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -347.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343166 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.711 local terms energy: -115.042311 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -307.885311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.885311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.909519 (E_RNA) where: Base-Base interactions energy: -194.945 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.835 local terms energy: -112.129485 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -313.714156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.714156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726471 (E_RNA) where: Base-Base interactions energy: -209.610 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.419 local terms energy: -103.696958 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -282.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599251 (E_RNA) where: Base-Base interactions energy: -182.954 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.644 local terms energy: -99.000795 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -277.225076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.225076 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.008 local terms energy: -105.029515 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -261.880687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.880687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.059022 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.387 local terms energy: -96.357583 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -233.371449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.721324 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.338 local terms energy: -90.685958 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -14.391 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -240.804809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.804809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831553 (E_RNA) where: Base-Base interactions energy: -161.244 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.327 local terms energy: -79.260513 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -196.747522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091127 (E_RNA) where: Base-Base interactions energy: -117.978 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.217 local terms energy: -78.896414 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -228.688795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.688795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.917982 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.194 local terms energy: -82.350863 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -326.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.471361 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -95.941 Base-Backbone interact. energy: -1.043 local terms energy: -112.194249 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -306.742283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.742283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.808999 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.103 local terms energy: -113.252727 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -311.595883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.692261 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.950 local terms energy: -115.421963 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -295.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.938409 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -93.621 Base-Backbone interact. energy: -1.825 local terms energy: -104.337521 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -21.160 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -276.057338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.057338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221565 (E_RNA) where: Base-Base interactions energy: -173.816 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.870 local terms energy: -101.535948 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -260.520554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.520554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.667327 (E_RNA) where: Base-Base interactions energy: -156.025 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.061 local terms energy: -104.581148 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -256.834847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.319626 (E_RNA) where: Base-Base interactions energy: -154.798 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.032 local terms energy: -102.489740 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -21.693 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -236.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749982 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.779 local terms energy: -87.125820 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -216.123395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.123395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.506216 (E_RNA) where: Base-Base interactions energy: -129.256 where: short stacking energy: -58.785 Base-Backbone interact. energy: 2.901 local terms energy: -90.151576 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -218.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.834390 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -74.138 Base-Backbone interact. energy: 0.101 local terms energy: -85.513584 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -340.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251170 (E_RNA) where: Base-Base interactions energy: -225.531 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.211 local terms energy: -114.509242 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -307.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253845 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.365 local terms energy: -114.783584 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -291.691741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.691741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.711888 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -89.465 Base-Backbone interact. energy: -2.329 local terms energy: -100.041381 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -279.774386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.774386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.774386 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.230 local terms energy: -107.191809 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -288.395039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.395039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.456058 (E_RNA) where: Base-Base interactions energy: -182.788 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.328 local terms energy: -105.340528 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -246.288589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.288589 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -67.937 Base-Backbone interact. energy: -1.027 local terms energy: -89.028401 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -249.641661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.641661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.749252 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.067 local terms energy: -94.614194 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -207.413437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.436410 (E_RNA) where: Base-Base interactions energy: -127.104 where: short stacking energy: -61.841 Base-Backbone interact. energy: 2.481 local terms energy: -82.813253 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -220.163540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321552 (E_RNA) where: Base-Base interactions energy: -136.858 where: short stacking energy: -62.817 Base-Backbone interact. energy: -0.894 local terms energy: -82.569920 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -208.142244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.142244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.434817 (E_RNA) where: Base-Base interactions energy: -132.079 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.711 local terms energy: -75.645030 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -13.294 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -333.402765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.402765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548012 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -101.116 Base-Backbone interact. energy: -0.337 local terms energy: -107.557627 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -20.763 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -318.328100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.328100 (E_RNA) where: Base-Base interactions energy: -204.075 where: short stacking energy: -100.560 Base-Backbone interact. energy: -1.036 local terms energy: -113.216940 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -306.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.471038 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -99.626 Base-Backbone interact. energy: -1.121 local terms energy: -107.297466 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -275.311001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.311001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.382077 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -90.335 Base-Backbone interact. energy: 0.277 local terms energy: -109.686315 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -292.882035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.882035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.896983 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.171 local terms energy: -95.159280 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -271.052552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.052552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.053818 (E_RNA) where: Base-Base interactions energy: -173.387 where: short stacking energy: -73.758 Base-Backbone interact. energy: -0.143 local terms energy: -97.524537 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -238.761061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.882469 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.496 local terms energy: -86.605907 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -232.657369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.657369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335360 (E_RNA) where: Base-Base interactions energy: -135.972 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.341 local terms energy: -97.021807 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -11.333 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -231.946577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.946577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.068438 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -54.680 Base-Backbone interact. energy: 1.028 local terms energy: -86.287415 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -204.407612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.407612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.451396 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.499 local terms energy: -71.263348 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -344.147322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.147322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.186928 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.520 local terms energy: -118.618030 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -313.649547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649547 (E_RNA) where: Base-Base interactions energy: -200.394 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.132 local terms energy: -113.123962 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -296.407368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.407368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.413353 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.636 local terms energy: -103.466516 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -272.493570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.849056 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -88.396 Base-Backbone interact. energy: 0.369 local terms energy: -112.789754 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -289.738623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.738623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.892710 (E_RNA) where: Base-Base interactions energy: -189.430 where: short stacking energy: -78.473 Base-Backbone interact. energy: -1.273 local terms energy: -99.189547 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -275.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.100640 (E_RNA) where: Base-Base interactions energy: -179.537 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.542 local terms energy: -95.022342 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -251.940457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.944818 (E_RNA) where: Base-Base interactions energy: -150.247 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.432 local terms energy: -101.265973 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -240.739626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.739626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.739626 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.780 local terms energy: -84.350827 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -199.092299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.493888 (E_RNA) where: Base-Base interactions energy: -123.378 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.674 local terms energy: -75.441821 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -10.192 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -218.863026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.053759 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.258 local terms energy: -81.046786 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -334.475373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475373 (E_RNA) where: Base-Base interactions energy: -226.262 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.288 local terms energy: -107.926258 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -305.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.500862 (E_RNA) where: Base-Base interactions energy: -194.597 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.327 local terms energy: -110.575950 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -28.100 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -305.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.421002 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -103.517 Base-Backbone interact. energy: 0.466 local terms energy: -109.564628 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -278.554028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761854 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.161 local terms energy: -99.973150 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -289.713895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.713895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.721386 (E_RNA) where: Base-Base interactions energy: -179.646 where: short stacking energy: -83.144 Base-Backbone interact. energy: 0.503 local terms energy: -110.578266 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -257.685725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.685725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.685725 (E_RNA) where: Base-Base interactions energy: -151.113 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.922 local terms energy: -105.650515 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -246.061913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.061913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.211217 (E_RNA) where: Base-Base interactions energy: -157.664 where: short stacking energy: -64.601 Base-Backbone interact. energy: -1.103 local terms energy: -87.444070 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -242.924681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.924681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.935818 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -79.007 Base-Backbone interact. energy: 1.082 local terms energy: -90.311851 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -209.793915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.793915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.847016 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.261 local terms energy: -69.850797 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -216.060696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060865 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.326 local terms energy: -78.871870 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -345.078450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.078450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.078450 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -97.062 Base-Backbone interact. energy: 1.738 local terms energy: -109.860641 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -323.483242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.483242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.483242 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -99.404 Base-Backbone interact. energy: 0.615 local terms energy: -111.077623 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -302.851600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.851600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.937370 (E_RNA) where: Base-Base interactions energy: -188.656 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.814 local terms energy: -113.467187 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -296.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277993 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -88.563 Base-Backbone interact. energy: 0.326 local terms energy: -97.993228 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -266.002156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.002156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.120582 (E_RNA) where: Base-Base interactions energy: -165.257 where: short stacking energy: -83.463 Base-Backbone interact. energy: 1.450 local terms energy: -102.313955 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -262.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.688633 (E_RNA) where: Base-Base interactions energy: -159.958 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.022 local terms energy: -102.708290 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -238.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.033770 (E_RNA) where: Base-Base interactions energy: -149.677 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.158 local terms energy: -89.198780 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -236.755310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.755310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.761557 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.747 local terms energy: -83.683798 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -221.826114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826114 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -78.684 Base-Backbone interact. energy: 1.089 local terms energy: -82.718334 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -217.043775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.043775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.704974 (E_RNA) where: Base-Base interactions energy: -136.724 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.228 local terms energy: -81.753894 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -333.431320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.631619 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -99.713 Base-Backbone interact. energy: 1.091 local terms energy: -109.173279 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -331.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.952366 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -102.856 Base-Backbone interact. energy: 0.777 local terms energy: -110.175286 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -320.098899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.098899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.285091 (E_RNA) where: Base-Base interactions energy: -201.688 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.606 local terms energy: -117.991140 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -301.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.629309 (E_RNA) where: Base-Base interactions energy: -191.064 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.519 local terms energy: -110.046014 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -261.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.280821 (E_RNA) where: Base-Base interactions energy: -157.529 where: short stacking energy: -89.149 Base-Backbone interact. energy: 0.043 local terms energy: -103.795259 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -245.823050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.823050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.823050 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.262 local terms energy: -108.669676 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -276.993813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.993813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.081275 (E_RNA) where: Base-Base interactions energy: -177.403 where: short stacking energy: -78.665 Base-Backbone interact. energy: 0.231 local terms energy: -99.909022 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -230.503033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.503033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.110805 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.113 local terms energy: -97.493915 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -17.663 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -224.105118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.105118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201181 (E_RNA) where: Base-Base interactions energy: -129.989 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.090 local terms energy: -94.122421 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -197.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131012 (E_RNA) where: Base-Base interactions energy: -121.692 where: short stacking energy: -61.783 Base-Backbone interact. energy: 0.198 local terms energy: -76.637799 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -7.853 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -326.166176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.166176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230774 (E_RNA) where: Base-Base interactions energy: -211.533 where: short stacking energy: -95.963 Base-Backbone interact. energy: -1.961 local terms energy: -112.736924 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -17.531 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -300.721177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.868191 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.386 local terms energy: -104.022590 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -320.734772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.774360 (E_RNA) where: Base-Base interactions energy: -205.349 where: short stacking energy: -89.187 Base-Backbone interact. energy: 2.173 local terms energy: -117.598082 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -284.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.902350 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.388 local terms energy: -105.239636 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -263.668803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.668803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.680582 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.151 local terms energy: -91.801809 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -244.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.270000 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.892 local terms energy: -83.211425 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -242.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.224643 (E_RNA) where: Base-Base interactions energy: -156.585 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.814 local terms energy: -84.825388 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -234.030489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.030489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.366528 (E_RNA) where: Base-Base interactions energy: -154.736 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.258 local terms energy: -79.372130 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -209.924989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158324 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -53.750 Base-Backbone interact. energy: -0.702 local terms energy: -76.328415 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -195.380832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.380832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.894010 (E_RNA) where: Base-Base interactions energy: -126.117 where: short stacking energy: -60.180 Base-Backbone interact. energy: -1.492 local terms energy: -68.284708 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -318.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.690272 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.505 local terms energy: -114.211075 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -311.939199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.012496 (E_RNA) where: Base-Base interactions energy: -196.821 where: short stacking energy: -100.270 Base-Backbone interact. energy: -1.712 local terms energy: -113.479973 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -307.758207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911433 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.729 local terms energy: -106.520738 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -278.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618251 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -77.713 Base-Backbone interact. energy: 0.323 local terms energy: -98.739716 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -267.655602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.655602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.671505 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.164 local terms energy: -97.225053 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -253.134198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.134198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.302871 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -84.408 Base-Backbone interact. energy: 0.588 local terms energy: -95.168607 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -245.828676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.828676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.856864 (E_RNA) where: Base-Base interactions energy: -147.832 where: short stacking energy: -73.800 Base-Backbone interact. energy: 5.629 local terms energy: -103.653723 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -229.934973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.934973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.941256 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.281 local terms energy: -85.502246 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -219.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018949 (E_RNA) where: Base-Base interactions energy: -130.506 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.413 local terms energy: -89.100403 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -190.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.365582 (E_RNA) where: Base-Base interactions energy: -113.338 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.656 local terms energy: -77.371184 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -324.540385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.540385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.547912 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -98.172 Base-Backbone interact. energy: -1.819 local terms energy: -113.527146 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -332.483252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.483252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.483252 (E_RNA) where: Base-Base interactions energy: -218.615 where: short stacking energy: -97.272 Base-Backbone interact. energy: -1.709 local terms energy: -112.159652 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -332.776672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.933948 (E_RNA) where: Base-Base interactions energy: -209.891 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.371 local terms energy: -122.672883 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -295.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.040441 (E_RNA) where: Base-Base interactions energy: -185.032 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.249 local terms energy: -110.760283 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -277.358207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.493446 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.544 local terms energy: -93.730818 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -14.849 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -274.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.897141 (E_RNA) where: Base-Base interactions energy: -181.294 where: short stacking energy: -85.979 Base-Backbone interact. energy: 0.278 local terms energy: -93.881142 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.105470 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -71.578 Base-Backbone interact. energy: -0.344 local terms energy: -97.134313 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -243.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.013609 (E_RNA) where: Base-Base interactions energy: -151.597 where: short stacking energy: -83.663 Base-Backbone interact. energy: -0.161 local terms energy: -91.256040 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -229.377357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.566496 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.154 local terms energy: -84.539952 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -208.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.518517 (E_RNA) where: Base-Base interactions energy: -135.713 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.760 local terms energy: -72.045905 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -348.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.399845 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -108.278 Base-Backbone interact. energy: 0.955 local terms energy: -115.180787 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -317.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.999601 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -92.758 Base-Backbone interact. energy: 1.457 local terms energy: -104.995165 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -323.505535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.516446 (E_RNA) where: Base-Base interactions energy: -213.012 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.162 local terms energy: -110.342690 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -274.438787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.438787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.438787 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -81.710 Base-Backbone interact. energy: -0.169 local terms energy: -109.574182 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -273.035904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035904 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.184 local terms energy: -94.802565 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -255.179342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.179342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.250884 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.705 local terms energy: -103.452650 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -234.655004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.655004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.951931 (E_RNA) where: Base-Base interactions energy: -137.089 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.320 local terms energy: -97.542524 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -257.404055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.404055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.611097 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.096 local terms energy: -103.649016 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.120 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -199.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.284344 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.979 local terms energy: -74.063898 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -189.998371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.998371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.998371 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -49.635 Base-Backbone interact. energy: -0.400 local terms energy: -82.474728 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: -0.000 (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: 219 Temperature: 0.900000 Total energy: -340.991746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.130909 (E_RNA) where: Base-Base interactions energy: -231.901 where: short stacking energy: -111.946 Base-Backbone interact. energy: 2.492 local terms energy: -111.721097 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -317.890633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.890633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.948070 (E_RNA) where: Base-Base interactions energy: -214.803 where: short stacking energy: -98.079 Base-Backbone interact. energy: -0.784 local terms energy: -102.360535 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -316.235161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249840 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -105.511 Base-Backbone interact. energy: 0.588 local terms energy: -124.456640 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -305.128533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.128533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.203283 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.138 local terms energy: -104.805414 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -23.991 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -272.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.959907 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.074 local terms energy: -103.503783 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -264.308339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.308339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.426521 (E_RNA) where: Base-Base interactions energy: -171.464 where: short stacking energy: -75.406 Base-Backbone interact. energy: 0.333 local terms energy: -93.294948 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -273.907802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942942 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -90.229 Base-Backbone interact. energy: -1.098 local terms energy: -102.339992 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -228.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.374277 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -74.126 Base-Backbone interact. energy: -0.032 local terms energy: -88.131947 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -229.988679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.561288 (E_RNA) where: Base-Base interactions energy: -142.530 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.098 local terms energy: -87.933082 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -188.981040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.981040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.332535 (E_RNA) where: Base-Base interactions energy: -111.470 where: short stacking energy: -55.991 Base-Backbone interact. energy: -1.192 local terms energy: -76.670175 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -325.457943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.457943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.630923 (E_RNA) where: Base-Base interactions energy: -212.974 where: short stacking energy: -110.321 Base-Backbone interact. energy: -1.228 local terms energy: -111.429178 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -21.904 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -329.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229911 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -89.549 Base-Backbone interact. energy: 0.353 local terms energy: -109.144691 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -305.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.031204 (E_RNA) where: Base-Base interactions energy: -191.983 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.099 local terms energy: -113.948936 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -288.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845371 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.224 local terms energy: -109.821117 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -282.846354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.846354 (E_RNA) where: Base-Base interactions energy: -175.990 where: short stacking energy: -71.194 Base-Backbone interact. energy: -1.040 local terms energy: -105.816433 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -263.309388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347859 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.249 local terms energy: -92.022853 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -17.050 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -234.089225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.117921 (E_RNA) where: Base-Base interactions energy: -150.823 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.030 local terms energy: -83.265115 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -218.735705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.735705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.735705 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.285 local terms energy: -79.782744 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -207.981179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.981179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.003107 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.266 local terms energy: -84.743498 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -218.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.034881 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.480 local terms energy: -85.038484 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -314.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.565063 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -99.835 Base-Backbone interact. energy: -2.419 local terms energy: -111.002041 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -309.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774802 (E_RNA) where: Base-Base interactions energy: -200.969 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.172 local terms energy: -108.633548 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -313.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982083 (E_RNA) where: Base-Base interactions energy: -215.359 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.671 local terms energy: -97.952135 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -295.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.214696 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.225 local terms energy: -110.330504 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -288.193428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.193428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.354179 (E_RNA) where: Base-Base interactions energy: -180.986 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.712 local terms energy: -106.656960 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.047 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -277.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.448470 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.094 local terms energy: -108.742686 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -252.935161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.935161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.994423 (E_RNA) where: Base-Base interactions energy: -157.717 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.625 local terms energy: -94.651953 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -215.732740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.732740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.884459 (E_RNA) where: Base-Base interactions energy: -131.036 where: short stacking energy: -75.798 Base-Backbone interact. energy: 0.197 local terms energy: -85.044926 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -11.076 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -214.722464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.722464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.775550 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.940 local terms energy: -82.452128 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -225.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830219 (E_RNA) where: Base-Base interactions energy: -132.094 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.043 local terms energy: -93.693254 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -351.304848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.304848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.307655 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -121.200 Base-Backbone interact. energy: 0.817 local terms energy: -124.735222 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -310.588736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.588736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.588736 (E_RNA) where: Base-Base interactions energy: -197.479 where: short stacking energy: -94.479 Base-Backbone interact. energy: -1.369 local terms energy: -111.740214 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -307.502963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.502963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.561635 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -104.348 Base-Backbone interact. energy: -1.018 local terms energy: -106.058446 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -305.525739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.525739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.550825 (E_RNA) where: Base-Base interactions energy: -200.191 where: short stacking energy: -92.690 Base-Backbone interact. energy: -2.034 local terms energy: -103.325533 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -261.136454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.136454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.142916 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.227 local terms energy: -87.026847 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -272.137089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.137089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161351 (E_RNA) where: Base-Base interactions energy: -176.124 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.332 local terms energy: -95.704959 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -260.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.648818 (E_RNA) where: Base-Base interactions energy: -172.889 where: short stacking energy: -83.696 Base-Backbone interact. energy: -2.031 local terms energy: -85.728711 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -211.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966803 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.705 local terms energy: -82.546734 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -225.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.737433 (E_RNA) where: Base-Base interactions energy: -135.372 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.149 local terms energy: -90.216287 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -186.498869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.498869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841321 (E_RNA) where: Base-Base interactions energy: -124.621 where: short stacking energy: -71.063 Base-Backbone interact. energy: 0.219 local terms energy: -62.439300 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -10.607 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -335.287273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.287273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.632351 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.084 local terms energy: -123.773601 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -325.403994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814249 (E_RNA) where: Base-Base interactions energy: -203.892 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.134 local terms energy: -121.787550 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -311.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.609246 (E_RNA) where: Base-Base interactions energy: -198.442 where: short stacking energy: -100.068 Base-Backbone interact. energy: -1.042 local terms energy: -112.125528 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -27.475 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -286.668409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.668409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.669200 (E_RNA) where: Base-Base interactions energy: -201.975 where: short stacking energy: -97.083 Base-Backbone interact. energy: 1.417 local terms energy: -86.110554 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -277.735671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.735671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.802511 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.666 local terms energy: -107.764827 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -24.546 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -262.599355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790431 (E_RNA) where: Base-Base interactions energy: -162.727 where: short stacking energy: -89.442 Base-Backbone interact. energy: -0.136 local terms energy: -99.927894 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -238.178221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.207915 (E_RNA) where: Base-Base interactions energy: -142.110 where: short stacking energy: -74.749 Base-Backbone interact. energy: 0.717 local terms energy: -96.814575 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -252.234874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.234874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.363667 (E_RNA) where: Base-Base interactions energy: -161.460 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.968 local terms energy: -89.936070 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -233.191318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.191318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492436 (E_RNA) where: Base-Base interactions energy: -142.179 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.190 local terms energy: -91.123136 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -18.611 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -184.830396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.830396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.956902 (E_RNA) where: Base-Base interactions energy: -117.128 where: short stacking energy: -60.573 Base-Backbone interact. energy: 1.950 local terms energy: -69.779059 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -324.064567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.064567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082363 (E_RNA) where: Base-Base interactions energy: -212.169 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.118 local terms energy: -111.795367 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -334.757053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.757053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769600 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.156 local terms energy: -111.575360 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -287.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.172718 (E_RNA) where: Base-Base interactions energy: -184.358 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.886 local terms energy: -101.929010 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -287.026838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.026838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.038956 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -92.624 Base-Backbone interact. energy: -1.340 local terms energy: -95.081714 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -285.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182145 (E_RNA) where: Base-Base interactions energy: -189.261 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.535 local terms energy: -95.386531 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -272.086130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089379 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.285 local terms energy: -100.398730 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -255.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.737106 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -67.351 Base-Backbone interact. energy: -1.141 local terms energy: -100.456020 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -238.219636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.219636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.308057 (E_RNA) where: Base-Base interactions energy: -146.284 where: short stacking energy: -70.729 Base-Backbone interact. energy: 0.073 local terms energy: -92.097622 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -225.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.824234 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -63.195 Base-Backbone interact. energy: 0.893 local terms energy: -81.714153 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -200.717777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.717777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.796246 (E_RNA) where: Base-Base interactions energy: -113.095 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.920 local terms energy: -86.780978 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -320.976543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.976543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994161 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.203 local terms energy: -116.513510 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -333.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.637868 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -104.936 Base-Backbone interact. energy: -1.608 local terms energy: -122.328255 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -292.201233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.201233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290323 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -88.538 Base-Backbone interact. energy: -0.377 local terms energy: -106.172184 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -292.550562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.573799 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -89.734 Base-Backbone interact. energy: -1.479 local terms energy: -97.189537 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -278.849555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.956747 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.341 local terms energy: -105.133748 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -282.359314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.359314 (E_RNA) where: Base-Base interactions energy: -179.631 where: short stacking energy: -87.627 Base-Backbone interact. energy: -0.056 local terms energy: -102.671794 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -247.165093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.165093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.454530 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.407 local terms energy: -87.789012 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -247.017239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.254677 (E_RNA) where: Base-Base interactions energy: -148.233 where: short stacking energy: -72.499 Base-Backbone interact. energy: 0.227 local terms energy: -99.249079 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -17.794 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -218.116384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.116384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961846 (E_RNA) where: Base-Base interactions energy: -123.508 where: short stacking energy: -70.171 Base-Backbone interact. energy: -0.653 local terms energy: -94.800537 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -15.872 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -212.881161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.881161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882758 (E_RNA) where: Base-Base interactions energy: -125.823 where: short stacking energy: -48.413 Base-Backbone interact. energy: 2.693 local terms energy: -89.752317 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -326.213294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.213294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.272249 (E_RNA) where: Base-Base interactions energy: -203.727 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.284 local terms energy: -122.261071 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -314.053112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.053112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.155132 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.244 local terms energy: -120.032133 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -303.329348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.329348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.331882 (E_RNA) where: Base-Base interactions energy: -185.513 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.581 local terms energy: -117.237109 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -288.173866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.187371 (E_RNA) where: Base-Base interactions energy: -177.631 where: short stacking energy: -83.682 Base-Backbone interact. energy: -1.287 local terms energy: -109.268782 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -288.274391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.274391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.431114 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -88.983 Base-Backbone interact. energy: -1.371 local terms energy: -106.895911 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -269.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047708 (E_RNA) where: Base-Base interactions energy: -174.390 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.299 local terms energy: -94.359252 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -281.575710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.590457 (E_RNA) where: Base-Base interactions energy: -186.439 where: short stacking energy: -83.449 Base-Backbone interact. energy: 0.552 local terms energy: -95.704205 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -214.851596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.851596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351585 (E_RNA) where: Base-Base interactions energy: -145.300 where: short stacking energy: -65.322 Base-Backbone interact. energy: -1.084 local terms energy: -68.967160 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -242.271134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.271134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.586715 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -81.933 Base-Backbone interact. energy: 2.675 local terms energy: -85.878022 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -197.513177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.617584 (E_RNA) where: Base-Base interactions energy: -113.821 where: short stacking energy: -46.998 Base-Backbone interact. energy: -1.069 local terms energy: -82.727325 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -345.312240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.312240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.313311 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.369 local terms energy: -123.256561 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -314.415343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.415343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.554620 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.268 local terms energy: -111.723413 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -305.567062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.567062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.574670 (E_RNA) where: Base-Base interactions energy: -192.583 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.783 local terms energy: -112.208179 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -284.609769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.609769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609769 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -79.672 Base-Backbone interact. energy: 0.088 local terms energy: -96.575977 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -268.829066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.866730 (E_RNA) where: Base-Base interactions energy: -174.105 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.421 local terms energy: -94.341277 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -250.823999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.986045 (E_RNA) where: Base-Base interactions energy: -158.851 where: short stacking energy: -72.997 Base-Backbone interact. energy: 2.715 local terms energy: -94.849220 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -241.152858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.152858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.152858 (E_RNA) where: Base-Base interactions energy: -138.646 where: short stacking energy: -65.552 Base-Backbone interact. energy: -1.136 local terms energy: -101.370686 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -245.226407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.226407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425158 (E_RNA) where: Base-Base interactions energy: -150.498 where: short stacking energy: -68.530 Base-Backbone interact. energy: -1.089 local terms energy: -93.838161 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -212.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.190483 (E_RNA) where: Base-Base interactions energy: -111.812 where: short stacking energy: -58.908 Base-Backbone interact. energy: -2.964 local terms energy: -97.414334 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -201.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.545443 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.315 local terms energy: -80.195786 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -335.787868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.809057 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.192 local terms energy: -120.609601 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -29.090 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -304.218931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.218931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581612 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.140 local terms energy: -107.806690 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -287.179170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179170 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.986 local terms energy: -103.333731 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -292.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.092153 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.862 local terms energy: -106.316877 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -272.666754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.666754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.857427 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.037 local terms energy: -98.953581 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -247.918355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.918355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.005500 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.161 local terms energy: -88.437056 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -266.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.744249 (E_RNA) where: Base-Base interactions energy: -159.814 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.039 local terms energy: -106.891455 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -212.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.539660 (E_RNA) where: Base-Base interactions energy: -140.673 where: short stacking energy: -75.879 Base-Backbone interact. energy: 1.079 local terms energy: -72.944846 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -227.741205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.741205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821937 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -64.622 Base-Backbone interact. energy: -0.270 local terms energy: -84.819632 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -210.366558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421687 (E_RNA) where: Base-Base interactions energy: -123.342 where: short stacking energy: -69.299 Base-Backbone interact. energy: 0.330 local terms energy: -87.409743 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -321.029492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.057120 (E_RNA) where: Base-Base interactions energy: -205.632 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.194 local terms energy: -115.230958 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -319.878938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878938 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.226 local terms energy: -107.091269 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -300.415382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.415382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.415382 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.112 local terms energy: -111.315487 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -275.753749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.753749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.803521 (E_RNA) where: Base-Base interactions energy: -166.019 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.156 local terms energy: -109.628583 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -277.247159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.247159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.285088 (E_RNA) where: Base-Base interactions energy: -171.590 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.048 local terms energy: -105.646404 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -256.078417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.078417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.208444 (E_RNA) where: Base-Base interactions energy: -161.350 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.115 local terms energy: -94.743485 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -253.852715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.994206 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.301 local terms energy: -84.996028 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -228.001342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.001342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.031243 (E_RNA) where: Base-Base interactions energy: -146.296 where: short stacking energy: -70.054 Base-Backbone interact. energy: 1.777 local terms energy: -83.511874 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -224.419086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.419086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.494747 (E_RNA) where: Base-Base interactions energy: -134.579 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.914 local terms energy: -89.001029 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -7.946 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -215.999910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.176195 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.640 local terms energy: -75.101455 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -327.618026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829028 (E_RNA) where: Base-Base interactions energy: -214.377 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.546 local terms energy: -112.906552 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -317.835941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.835941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.835941 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.946 local terms energy: -104.191867 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -308.986495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.986495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.076590 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.174 local terms energy: -114.553717 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -25.024 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -281.017109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.017109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041665 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.218 local terms energy: -95.705298 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -277.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.226096 (E_RNA) where: Base-Base interactions energy: -176.955 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.749 local terms energy: -99.522093 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -254.866499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.935970 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.701 local terms energy: -98.570216 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -246.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.341264 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -70.516 Base-Backbone interact. energy: -1.112 local terms energy: -89.233343 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -216.508709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.515291 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -66.545 Base-Backbone interact. energy: -0.667 local terms energy: -76.577664 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -217.929122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.030871 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.334 local terms energy: -81.478008 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -221.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.762361 (E_RNA) where: Base-Base interactions energy: -134.761 where: short stacking energy: -64.989 Base-Backbone interact. energy: 0.063 local terms energy: -87.064708 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -335.963564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.963564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.175921 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.164 local terms energy: -123.244008 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -324.507834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.507834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521230 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.357 local terms energy: -122.413108 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -294.504985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.504985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534401 (E_RNA) where: Base-Base interactions energy: -197.341 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.439 local terms energy: -96.754281 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -17.946 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -284.526019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.629169 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.176 local terms energy: -103.271164 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -289.612944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.612944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.620131 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.319 local terms energy: -110.507417 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -261.492416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527138 (E_RNA) where: Base-Base interactions energy: -179.875 where: short stacking energy: -68.798 Base-Backbone interact. energy: -1.704 local terms energy: -79.948212 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -244.545588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.545588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.598095 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -65.340 Base-Backbone interact. energy: -1.609 local terms energy: -85.215967 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -223.217602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280424 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.661 local terms energy: -84.102383 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -219.003665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.027172 (E_RNA) where: Base-Base interactions energy: -125.352 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.279 local terms energy: -93.396741 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -197.205417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.205417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779391 (E_RNA) where: Base-Base interactions energy: -112.853 where: short stacking energy: -66.995 Base-Backbone interact. energy: -1.171 local terms energy: -83.755491 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -334.364684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.364684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.364684 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.075 local terms energy: -117.196993 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -310.974458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.974458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062880 (E_RNA) where: Base-Base interactions energy: -201.438 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.087 local terms energy: -109.537665 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -296.080259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.371707 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -96.097 Base-Backbone interact. energy: -1.343 local terms energy: -110.238478 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -310.659347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.659347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.673571 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.264 local terms energy: -114.839264 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -290.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.959576 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.188 local terms energy: -99.778415 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -251.304848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.367030 (E_RNA) where: Base-Base interactions energy: -161.490 where: short stacking energy: -59.771 Base-Backbone interact. energy: -1.249 local terms energy: -88.628060 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.843 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -252.065688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.065688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.083184 (E_RNA) where: Base-Base interactions energy: -160.249 where: short stacking energy: -68.145 Base-Backbone interact. energy: -0.820 local terms energy: -91.014109 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -244.557171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.647629 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.419 local terms energy: -81.310942 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -205.329831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.471801 (E_RNA) where: Base-Base interactions energy: -122.264 where: short stacking energy: -54.341 Base-Backbone interact. energy: -0.988 local terms energy: -82.219519 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -179.528792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.528792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.606552 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.659 local terms energy: -65.233483 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -324.127255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.127255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.144401 (E_RNA) where: Base-Base interactions energy: -204.127 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.062 local terms energy: -119.954817 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -313.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743704 (E_RNA) where: Base-Base interactions energy: -199.027 where: short stacking energy: -104.970 Base-Backbone interact. energy: -1.123 local terms energy: -113.593541 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -25.372 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -300.828447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.828447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991183 (E_RNA) where: Base-Base interactions energy: -198.468 where: short stacking energy: -85.124 Base-Backbone interact. energy: -0.244 local terms energy: -102.279014 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -304.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.423387 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.528 local terms energy: -104.410650 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -302.108219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199206 (E_RNA) where: Base-Base interactions energy: -198.265 where: short stacking energy: -91.377 Base-Backbone interact. energy: 0.269 local terms energy: -104.202921 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -266.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.054098 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -89.603 Base-Backbone interact. energy: -1.105 local terms energy: -105.338891 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -226.668716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.717510 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -57.529 Base-Backbone interact. energy: -0.587 local terms energy: -80.064248 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -239.294304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.294304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299152 (E_RNA) where: Base-Base interactions energy: -143.341 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.132 local terms energy: -95.825557 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -223.485995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.485995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.501411 (E_RNA) where: Base-Base interactions energy: -147.636 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.346 local terms energy: -75.519973 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -205.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.230516 (E_RNA) where: Base-Base interactions energy: -123.874 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.423 local terms energy: -81.932981 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -11.077 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -310.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703146 (E_RNA) where: Base-Base interactions energy: -192.830 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.255 local terms energy: -117.618231 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -22.314 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -320.820154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.820154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.880174 (E_RNA) where: Base-Base interactions energy: -208.539 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.914 local terms energy: -111.426544 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -310.451804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.451804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.495548 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -107.320 Base-Backbone interact. energy: 1.590 local terms energy: -112.817028 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -293.972509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.150311 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.231 local terms energy: -98.494197 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -271.641645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.641645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.675328 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.195 local terms energy: -95.677088 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -252.667919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793449 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.304 local terms energy: -94.281731 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -234.142473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182987 (E_RNA) where: Base-Base interactions energy: -153.919 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.196 local terms energy: -80.068094 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -226.461089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.461089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.767952 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -67.236 Base-Backbone interact. energy: 2.735 local terms energy: -84.076823 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -239.222759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.222759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.341028 (E_RNA) where: Base-Base interactions energy: -143.425 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.868 local terms energy: -95.047457 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -212.227674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.227674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.432677 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -70.967 Base-Backbone interact. energy: -1.447 local terms energy: -67.676521 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -6.549 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -327.302001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.334316 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.233 local terms energy: -112.201549 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -326.266661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267265 (E_RNA) where: Base-Base interactions energy: -208.899 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.654 local terms energy: -116.714950 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -311.281272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.281272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.521319 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.514 local terms energy: -118.504765 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -289.932633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.932633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.037912 (E_RNA) where: Base-Base interactions energy: -178.764 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.369 local terms energy: -110.904571 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -287.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.595353 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.144 local terms energy: -102.807578 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -253.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.475784 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -80.072 Base-Backbone interact. energy: -1.081 local terms energy: -105.156126 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -272.780438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.780438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.830627 (E_RNA) where: Base-Base interactions energy: -177.254 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.585 local terms energy: -94.991882 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -237.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.919029 (E_RNA) where: Base-Base interactions energy: -144.236 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.593 local terms energy: -93.089642 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -225.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217934 (E_RNA) where: Base-Base interactions energy: -136.204 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.400 local terms energy: -89.613986 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -222.294608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.398237 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -64.718 Base-Backbone interact. energy: -1.295 local terms energy: -88.975438 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -326.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170618 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.136 local terms energy: -118.583036 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -323.512680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.512680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.685567 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.031 local terms energy: -115.455198 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -31.080 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -308.664330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664330 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.236 local terms energy: -111.922458 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -276.834629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.885856 (E_RNA) where: Base-Base interactions energy: -178.646 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.690 local terms energy: -97.550538 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -265.035498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.035498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.164203 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.786 local terms energy: -101.596025 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -279.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.058019 (E_RNA) where: Base-Base interactions energy: -180.696 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.418 local terms energy: -98.943947 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -238.182142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.182142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.332382 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.717 local terms energy: -95.943312 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -227.100637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100637 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -56.547 Base-Backbone interact. energy: -2.675 local terms energy: -75.917536 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -218.593198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.593198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.618177 (E_RNA) where: Base-Base interactions energy: -138.242 where: short stacking energy: -61.304 Base-Backbone interact. energy: -1.267 local terms energy: -79.108887 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -223.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.079156 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -75.820 Base-Backbone interact. energy: 1.058 local terms energy: -81.746155 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -313.348771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.348771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.766069 (E_RNA) where: Base-Base interactions energy: -198.128 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.350 local terms energy: -115.288730 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -316.158946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.158946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.322116 (E_RNA) where: Base-Base interactions energy: -202.024 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.306 local terms energy: -113.991888 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -295.728595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.728595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.777547 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.853 local terms energy: -108.805187 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -296.814630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.814630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.945891 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.204 local terms energy: -91.638921 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -272.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.866256 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.247 local terms energy: -94.407416 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -294.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.476157 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.109 local terms energy: -104.162228 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -250.281313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303370 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -76.039 Base-Backbone interact. energy: -0.303 local terms energy: -83.264541 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -251.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.654219 (E_RNA) where: Base-Base interactions energy: -156.711 where: short stacking energy: -71.842 Base-Backbone interact. energy: -0.106 local terms energy: -94.837562 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -215.547878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.547878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.667703 (E_RNA) where: Base-Base interactions energy: -138.169 where: short stacking energy: -75.461 Base-Backbone interact. energy: 1.359 local terms energy: -78.857691 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -230.257182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.257182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.261095 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.069 local terms energy: -81.543283 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -317.755787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.847418 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.317 local terms energy: -110.009068 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -21.685 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -313.147027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.147027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.147027 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.414 local terms energy: -112.907026 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -307.852613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.852613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863031 (E_RNA) where: Base-Base interactions energy: -197.097 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.936 local terms energy: -109.830752 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -25.921 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: 238 Temperature: 1.050000 Total energy: -295.695450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.798097 (E_RNA) where: Base-Base interactions energy: -197.631 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.246 local terms energy: -97.921040 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -269.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.368261 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.295 local terms energy: -101.015402 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -265.429301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429301 (E_RNA) where: Base-Base interactions energy: -161.678 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.073 local terms energy: -103.678445 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -231.075170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.075170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.467319 (E_RNA) where: Base-Base interactions energy: -151.742 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.301 local terms energy: -79.424252 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -229.594185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.594185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.663813 (E_RNA) where: Base-Base interactions energy: -145.008 where: short stacking energy: -78.744 Base-Backbone interact. energy: -0.015 local terms energy: -84.639981 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -1.802 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -238.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.805872 (E_RNA) where: Base-Base interactions energy: -145.217 where: short stacking energy: -60.947 Base-Backbone interact. energy: -0.640 local terms energy: -92.948498 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -229.725178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.725178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.867378 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -77.932 Base-Backbone interact. energy: -0.057 local terms energy: -92.121999 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -16.075 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -318.216918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219855 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -95.708 Base-Backbone interact. energy: -0.440 local terms energy: -106.978866 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -332.308722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.308722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.335375 (E_RNA) where: Base-Base interactions energy: -207.031 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.274 local terms energy: -125.030522 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -285.753717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.753717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814211 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.235 local terms energy: -104.539506 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -292.732711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.775652 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.420 local terms energy: -89.961268 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -274.154233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.154233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.249082 (E_RNA) where: Base-Base interactions energy: -164.041 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.238 local terms energy: -109.970111 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -236.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937394 (E_RNA) where: Base-Base interactions energy: -135.088 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.064 local terms energy: -101.785969 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -19.165 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: 239 Temperature: 1.200000 Total energy: -252.256901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.256901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.464381 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.290 local terms energy: -91.220292 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -230.649979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.906417 (E_RNA) where: Base-Base interactions energy: -143.470 where: short stacking energy: -68.708 Base-Backbone interact. energy: -1.090 local terms energy: -86.346754 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -223.845573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.846851 (E_RNA) where: Base-Base interactions energy: -140.869 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.137 local terms energy: -82.840716 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -215.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251772 (E_RNA) where: Base-Base interactions energy: -138.964 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.469 local terms energy: -75.819173 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -325.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743435 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -113.217 Base-Backbone interact. energy: 0.056 local terms energy: -107.873463 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -312.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991670 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -115.108 Base-Backbone interact. energy: -1.337 local terms energy: -114.064522 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -27.864 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -315.062907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.062907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.081533 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -96.429 Base-Backbone interact. energy: 1.501 local terms energy: -93.374904 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -288.729596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.729596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.762791 (E_RNA) where: Base-Base interactions energy: -179.753 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.285 local terms energy: -108.724588 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -262.192005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.192005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.715078 (E_RNA) where: Base-Base interactions energy: -164.102 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.200 local terms energy: -98.412413 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -263.476182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548994 (E_RNA) where: Base-Base interactions energy: -168.427 where: short stacking energy: -72.332 Base-Backbone interact. energy: 0.886 local terms energy: -96.008418 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -258.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.558509 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -79.935 Base-Backbone interact. energy: 1.424 local terms energy: -97.280803 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -235.726261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.726261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945549 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.244 local terms energy: -90.698264 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -18.047 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -219.850621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039598 (E_RNA) where: Base-Base interactions energy: -149.600 where: short stacking energy: -81.992 Base-Backbone interact. energy: 0.232 local terms energy: -70.671039 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -197.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.747296 (E_RNA) where: Base-Base interactions energy: -123.810 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.891 local terms energy: -73.046420 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -315.702272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.702272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730006 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.781 local terms energy: -116.293336 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -314.922579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.946371 (E_RNA) where: Base-Base interactions energy: -203.042 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.540 local terms energy: -111.363657 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -311.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.023539 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.357 local terms energy: -106.053594 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -20.823 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -285.297870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.336305 (E_RNA) where: Base-Base interactions energy: -183.372 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.154 local terms energy: -101.810420 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -269.054816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.054816 (E_RNA) where: Base-Base interactions energy: -166.577 where: short stacking energy: -85.079 Base-Backbone interact. energy: 0.167 local terms energy: -102.644112 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -260.893301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.893301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.919331 (E_RNA) where: Base-Base interactions energy: -165.861 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.637 local terms energy: -94.420936 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -220.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.199447 (E_RNA) where: Base-Base interactions energy: -129.514 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.758 local terms energy: -89.926783 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -214.355788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.372533 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -66.177 Base-Backbone interact. energy: 3.138 local terms energy: -81.326964 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -231.338226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.338226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.338226 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.519 local terms energy: -88.329446 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -226.157380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.241704 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -70.470 Base-Backbone interact. energy: 0.377 local terms energy: -79.383280 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -324.047583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.067702 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -109.668 Base-Backbone interact. energy: -2.136 local terms energy: -114.696828 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -316.201332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.201332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.240244 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -103.245 Base-Backbone interact. energy: 1.211 local terms energy: -118.294071 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -316.950071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.950071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.108551 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -97.364 Base-Backbone interact. energy: -1.003 local terms energy: -108.428729 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -288.202997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.213813 (E_RNA) where: Base-Base interactions energy: -192.505 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.639 local terms energy: -95.070145 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -264.632054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.632054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.733324 (E_RNA) where: Base-Base interactions energy: -169.255 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.293 local terms energy: -95.185181 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -255.121278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.193857 (E_RNA) where: Base-Base interactions energy: -164.059 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.149 local terms energy: -90.986239 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -251.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.316243 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.496 local terms energy: -90.365524 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -10.293 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -233.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149185 (E_RNA) where: Base-Base interactions energy: -146.105 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.016 local terms energy: -88.028767 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -246.164769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.380095 (E_RNA) where: Base-Base interactions energy: -148.847 where: short stacking energy: -77.630 Base-Backbone interact. energy: -0.614 local terms energy: -96.918514 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -208.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.795788 (E_RNA) where: Base-Base interactions energy: -129.545 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.101 local terms energy: -80.150183 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -325.811258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.977227 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.570 local terms energy: -118.911272 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -27.325 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -331.812357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.812357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.933746 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -100.318 Base-Backbone interact. energy: -1.548 local terms energy: -112.203157 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -302.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.118179 (E_RNA) where: Base-Base interactions energy: -196.596 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.580 local terms energy: -104.941535 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -294.506065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.506065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.508680 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.569 local terms energy: -97.151387 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -260.476946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.528873 (E_RNA) where: Base-Base interactions energy: -172.280 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.112 local terms energy: -88.136138 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -269.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267883 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.254 local terms energy: -94.684213 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -262.369800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.369800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.523180 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.204 local terms energy: -92.089394 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -231.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.360704 (E_RNA) where: Base-Base interactions energy: -139.146 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.346 local terms energy: -91.869112 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -214.955976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.955976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147032 (E_RNA) where: Base-Base interactions energy: -125.565 where: short stacking energy: -65.791 Base-Backbone interact. energy: 0.612 local terms energy: -90.193752 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -8.188 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: 243 Temperature: 1.350000 Total energy: -206.733640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.733640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.132223 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -60.036 Base-Backbone interact. energy: -0.138 local terms energy: -78.711407 where: bonds (distance) C4'-P energy: -5.785 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -327.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.320862 (E_RNA) where: Base-Base interactions energy: -208.054 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.224 local terms energy: -119.043217 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -317.739000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.739000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875668 (E_RNA) where: Base-Base interactions energy: -207.428 where: short stacking energy: -98.999 Base-Backbone interact. energy: -1.029 local terms energy: -109.418488 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -22.384 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -303.042544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074883 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.842 local terms energy: -102.475533 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -304.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.150325 (E_RNA) where: Base-Base interactions energy: -199.063 where: short stacking energy: -92.674 Base-Backbone interact. energy: -1.364 local terms energy: -103.722763 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -281.313400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.313400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.363534 (E_RNA) where: Base-Base interactions energy: -174.233 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.048 local terms energy: -107.083316 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -243.745661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771061 (E_RNA) where: Base-Base interactions energy: -149.343 where: short stacking energy: -76.701 Base-Backbone interact. energy: -0.285 local terms energy: -94.143103 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -254.510219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.510219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.550881 (E_RNA) where: Base-Base interactions energy: -153.945 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.015 local terms energy: -100.591252 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -230.386584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.443315 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.056 local terms energy: -77.967097 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -232.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.935258 (E_RNA) where: Base-Base interactions energy: -150.511 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.281 local terms energy: -82.142667 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -210.770983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.770983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.852259 (E_RNA) where: Base-Base interactions energy: -120.262 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.376 local terms energy: -90.214702 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -321.247838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.247838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.469563 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -108.149 Base-Backbone interact. energy: -1.398 local terms energy: -100.959212 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -319.074289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.074289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.096939 (E_RNA) where: Base-Base interactions energy: -210.640 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.119 local terms energy: -108.338073 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -24.391 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: 245 Temperature: 1.000000 Total energy: -311.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571781 (E_RNA) where: Base-Base interactions energy: -212.598 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.020 local terms energy: -98.953016 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -17.264 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -288.349889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.349889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.395356 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -79.933 Base-Backbone interact. energy: 0.095 local terms energy: -96.522582 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -266.305245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.325533 (E_RNA) where: Base-Base interactions energy: -169.399 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.531 local terms energy: -96.395466 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -258.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.594011 (E_RNA) where: Base-Base interactions energy: -154.616 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.299 local terms energy: -103.679382 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -25.355 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -222.830995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.830995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.961766 (E_RNA) where: Base-Base interactions energy: -130.509 where: short stacking energy: -58.713 Base-Backbone interact. energy: -1.100 local terms energy: -91.353046 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -221.998304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.998304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.998304 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -66.708 Base-Backbone interact. energy: 2.106 local terms energy: -88.275150 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -207.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.108509 (E_RNA) where: Base-Base interactions energy: -131.594 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.611 local terms energy: -75.903740 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -13.346 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -207.340801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.340801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.387266 (E_RNA) where: Base-Base interactions energy: -120.281 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.412 local terms energy: -86.694311 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -328.781787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.781787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.945315 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -105.695 Base-Backbone interact. energy: -1.169 local terms energy: -112.924413 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -322.903302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935555 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.450 local terms energy: -105.252228 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -305.799127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.799127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.856067 (E_RNA) where: Base-Base interactions energy: -206.239 where: short stacking energy: -82.489 Base-Backbone interact. energy: 0.139 local terms energy: -99.755406 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -296.715266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.715266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718485 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.151 local terms energy: -108.395891 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -253.991081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.991081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.052933 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.203 local terms energy: -92.702335 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -273.609453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.693853 (E_RNA) where: Base-Base interactions energy: -171.212 where: short stacking energy: -79.039 Base-Backbone interact. energy: 0.645 local terms energy: -103.126939 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -244.868304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.868304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.339549 (E_RNA) where: Base-Base interactions energy: -152.755 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.040 local terms energy: -92.544506 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -233.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.234527 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -71.869 Base-Backbone interact. energy: 0.097 local terms energy: -83.211066 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -214.371803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.449773 (E_RNA) where: Base-Base interactions energy: -130.492 where: short stacking energy: -69.992 Base-Backbone interact. energy: 0.064 local terms energy: -84.021853 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -209.947588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.947588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.477199 (E_RNA) where: Base-Base interactions energy: -121.539 where: short stacking energy: -62.220 Base-Backbone interact. energy: -0.375 local terms energy: -88.563452 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -312.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.278091 (E_RNA) where: Base-Base interactions energy: -200.993 where: short stacking energy: -100.556 Base-Backbone interact. energy: 0.219 local terms energy: -111.503646 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -312.783378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.824098 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.438 local terms energy: -110.100354 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -318.768906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.768906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834541 (E_RNA) where: Base-Base interactions energy: -208.637 where: short stacking energy: -111.073 Base-Backbone interact. energy: -1.657 local terms energy: -108.541019 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -287.014966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.014966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.202322 (E_RNA) where: Base-Base interactions energy: -180.393 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.155 local terms energy: -106.654223 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -276.732535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.732535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732535 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.060 local terms energy: -96.148117 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -289.718454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.805989 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.779 local terms energy: -107.175340 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -236.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069397 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -65.796 Base-Backbone interact. energy: 0.023 local terms energy: -79.203260 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: -0.000 (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: 247 Temperature: 1.250000 Total energy: -233.368499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.368499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.408864 (E_RNA) where: Base-Base interactions energy: -146.899 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.624 local terms energy: -85.886337 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -230.758260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.060529 (E_RNA) where: Base-Base interactions energy: -141.873 where: short stacking energy: -55.978 Base-Backbone interact. energy: -1.990 local terms energy: -87.197692 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -220.542272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.542272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556637 (E_RNA) where: Base-Base interactions energy: -140.929 where: short stacking energy: -66.896 Base-Backbone interact. energy: 1.001 local terms energy: -80.627940 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -332.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.418173 (E_RNA) where: Base-Base interactions energy: -213.783 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.886 local terms energy: -117.748770 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -315.054119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.054119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.094668 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.193 local terms energy: -108.361123 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -323.911647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.017127 (E_RNA) where: Base-Base interactions energy: -216.353 where: short stacking energy: -108.552 Base-Backbone interact. energy: -1.037 local terms energy: -106.627379 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -283.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.492511 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.570 local terms energy: -91.273234 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -285.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.622136 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.927 local terms energy: -113.298338 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -239.523282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.523282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.197525 (E_RNA) where: Base-Base interactions energy: -152.218 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.171 local terms energy: -88.809042 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -253.771256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.066290 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.287 local terms energy: -100.239042 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -234.683956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.683956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.742940 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.120 local terms energy: -80.869255 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -225.907433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.907433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.981635 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.660 local terms energy: -73.933021 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -209.247352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.247352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.247352 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.537 local terms energy: -72.571944 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -336.341346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.341346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.341346 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.221 local terms energy: -128.345716 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -317.812776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.812776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.812776 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -92.086 Base-Backbone interact. energy: -1.058 local terms energy: -107.268107 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -317.097687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.097687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.106069 (E_RNA) where: Base-Base interactions energy: -199.897 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.467 local terms energy: -116.742101 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -282.662418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.662418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727307 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.010 local terms energy: -116.165776 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -270.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.814283 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -74.551 Base-Backbone interact. energy: -1.077 local terms energy: -96.916624 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -238.822577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.822577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.856324 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.239 local terms energy: -77.592453 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -224.573231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.573231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.669281 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.300 local terms energy: -97.261090 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -237.572413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.572413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.572413 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -68.646 Base-Backbone interact. energy: -1.198 local terms energy: -88.790207 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -241.279382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.279382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.765106 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.238 local terms energy: -95.964803 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -226.847585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.847585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023603 (E_RNA) where: Base-Base interactions energy: -139.517 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.059 local terms energy: -87.447724 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -337.152966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.152966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.189019 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.839 local terms energy: -106.749871 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -322.558324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.558324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751265 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -106.879 Base-Backbone interact. energy: -2.046 local terms energy: -119.855310 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -309.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.529275 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.589 local terms energy: -111.319009 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -281.304827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469398 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.103 local terms energy: -106.222792 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.274 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -274.862498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.011290 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.747 local terms energy: -101.456007 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -267.649533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.649533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987396 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.135 local terms energy: -103.129064 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -15.801 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -233.721591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.721591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.743888 (E_RNA) where: Base-Base interactions energy: -143.959 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.154 local terms energy: -89.631231 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -240.727791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.745715 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.462 local terms energy: -81.150157 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -248.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.960813 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -67.033 Base-Backbone interact. energy: 0.644 local terms energy: -86.277866 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -14.193 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -198.754108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.754108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.917087 (E_RNA) where: Base-Base interactions energy: -127.593 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.310 local terms energy: -71.013118 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -340.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254185 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -101.626 Base-Backbone interact. energy: -1.381 local terms energy: -100.004813 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -329.515239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787161 (E_RNA) where: Base-Base interactions energy: -224.055 where: short stacking energy: -105.093 Base-Backbone interact. energy: 1.763 local terms energy: -107.495134 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -309.171861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.171861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.404100 (E_RNA) where: Base-Base interactions energy: -207.603 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.955 local terms energy: -100.845907 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -23.611 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -283.583342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.583732 (E_RNA) where: Base-Base interactions energy: -183.772 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.100 local terms energy: -99.712391 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -289.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.391934 (E_RNA) where: Base-Base interactions energy: -182.243 where: short stacking energy: -93.973 Base-Backbone interact. energy: 1.926 local terms energy: -109.075169 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -274.450661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450820 (E_RNA) where: Base-Base interactions energy: -171.617 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.100 local terms energy: -102.734199 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -227.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.258312 (E_RNA) where: Base-Base interactions energy: -138.648 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.659 local terms energy: -87.952084 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -239.349944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.349944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.367865 (E_RNA) where: Base-Base interactions energy: -150.832 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.710 local terms energy: -87.825817 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -217.272617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.272858 (E_RNA) where: Base-Base interactions energy: -147.409 where: short stacking energy: -67.944 Base-Backbone interact. energy: 0.528 local terms energy: -70.391557 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -219.840045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965897 (E_RNA) where: Base-Base interactions energy: -135.687 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.089 local terms energy: -84.189576 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -321.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039162 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.371 local terms energy: -116.056920 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -319.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875914 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.461 local terms energy: -110.906570 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -312.222559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.280157 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.561 local terms energy: -118.238498 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -294.371692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.371692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.395056 (E_RNA) where: Base-Base interactions energy: -184.598 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.879 local terms energy: -108.917904 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -267.175946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.175946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.191783 (E_RNA) where: Base-Base interactions energy: -177.854 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.671 local terms energy: -88.667136 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -269.315478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377271 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.135 local terms energy: -108.378157 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -26.347 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -249.428512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.428512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.488931 (E_RNA) where: Base-Base interactions energy: -161.866 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.098 local terms energy: -87.525489 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -235.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.298968 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.186 local terms energy: -91.070572 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -205.268312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.268312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.864121 (E_RNA) where: Base-Base interactions energy: -130.793 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.231 local terms energy: -74.839737 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -226.172801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.172801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172801 (E_RNA) where: Base-Base interactions energy: -142.175 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.150 local terms energy: -83.847370 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -347.427066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427066 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.098 local terms energy: -115.022637 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -322.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185532 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -93.134 Base-Backbone interact. energy: -1.146 local terms energy: -105.296373 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -300.738509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786046 (E_RNA) where: Base-Base interactions energy: -192.164 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.985 local terms energy: -107.637057 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.437 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -288.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.871667 (E_RNA) where: Base-Base interactions energy: -189.563 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.396 local terms energy: -98.912808 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -284.450735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.450735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.581495 (E_RNA) where: Base-Base interactions energy: -179.883 where: short stacking energy: -92.669 Base-Backbone interact. energy: 0.051 local terms energy: -104.750197 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -265.999362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.999362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.999362 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.894 local terms energy: -98.225399 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -251.030437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.030437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.274382 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.124 local terms energy: -102.206406 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -210.135724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.135724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.189226 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.183 local terms energy: -92.304991 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -221.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355084 (E_RNA) where: Base-Base interactions energy: -147.054 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.383 local terms energy: -73.918798 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -8.963 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -212.819895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.819895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.973107 (E_RNA) where: Base-Base interactions energy: -143.139 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.131 local terms energy: -69.703404 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -348.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620939 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -106.334 Base-Backbone interact. energy: 0.145 local terms energy: -108.326091 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -331.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210496 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -108.580 Base-Backbone interact. energy: 0.192 local terms energy: -111.065635 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -299.226958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.226958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.308801 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.024 local terms energy: -111.251576 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -293.044319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.044319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.048786 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.887 local terms energy: -106.060904 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -279.018696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.018696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018696 (E_RNA) where: Base-Base interactions energy: -177.804 where: short stacking energy: -91.318 Base-Backbone interact. energy: -1.283 local terms energy: -99.932321 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -278.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.517230 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.460 local terms energy: -103.466384 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -239.583116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.583116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.772457 (E_RNA) where: Base-Base interactions energy: -144.113 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.127 local terms energy: -95.532535 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -192.276448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.276448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.606212 (E_RNA) where: Base-Base interactions energy: -109.797 where: short stacking energy: -62.198 Base-Backbone interact. energy: -1.052 local terms energy: -87.756641 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -206.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024678 (E_RNA) where: Base-Base interactions energy: -121.065 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.265 local terms energy: -84.694493 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -191.739067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.739067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.381052 (E_RNA) where: Base-Base interactions energy: -119.556 where: short stacking energy: -55.411 Base-Backbone interact. energy: 0.547 local terms energy: -73.371233 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -9.624 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -365.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.307076 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -95.015 Base-Backbone interact. energy: -1.996 local terms energy: -115.337269 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -327.013093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.158613 (E_RNA) where: Base-Base interactions energy: -220.693 where: short stacking energy: -100.376 Base-Backbone interact. energy: -0.641 local terms energy: -105.824615 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -300.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.987009 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.292 local terms energy: -95.182560 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -282.406864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.406864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410949 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.772 local terms energy: -94.744898 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -282.871920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.871920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.876112 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -91.562 Base-Backbone interact. energy: -2.353 local terms energy: -93.439501 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -250.586889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.694007 (E_RNA) where: Base-Base interactions energy: -155.962 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.205 local terms energy: -94.526867 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -252.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.429162 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.284 local terms energy: -83.773405 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -221.040551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.040551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089120 (E_RNA) where: Base-Base interactions energy: -131.258 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.355 local terms energy: -89.476416 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -216.836325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.836325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.919357 (E_RNA) where: Base-Base interactions energy: -127.577 where: short stacking energy: -61.183 Base-Backbone interact. energy: 0.817 local terms energy: -90.159635 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -199.182997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.182997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.319387 (E_RNA) where: Base-Base interactions energy: -112.505 where: short stacking energy: -63.253 Base-Backbone interact. energy: -1.503 local terms energy: -85.312247 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -347.097283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129171 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.709 local terms energy: -100.486626 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -321.219322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386595 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -100.850 Base-Backbone interact. energy: 0.529 local terms energy: -115.028843 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -296.903165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.903165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.938047 (E_RNA) where: Base-Base interactions energy: -192.274 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.186 local terms energy: -104.477212 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -275.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044991 (E_RNA) where: Base-Base interactions energy: -183.065 where: short stacking energy: -95.936 Base-Backbone interact. energy: 1.278 local terms energy: -94.257554 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -257.493305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.493305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.503483 (E_RNA) where: Base-Base interactions energy: -162.224 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.953 local terms energy: -94.326100 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -262.564360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.564360 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -84.944 Base-Backbone interact. energy: 0.008 local terms energy: -97.803806 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -243.144441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.144441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.144540 (E_RNA) where: Base-Base interactions energy: -146.202 where: short stacking energy: -72.942 Base-Backbone interact. energy: -2.167 local terms energy: -94.775570 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -232.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.545121 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.247 local terms energy: -84.188934 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -230.867592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.867592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.867592 (E_RNA) where: Base-Base interactions energy: -141.743 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.499 local terms energy: -88.625359 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -194.186545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.186545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.263115 (E_RNA) where: Base-Base interactions energy: -110.710 where: short stacking energy: -52.880 Base-Backbone interact. energy: -0.661 local terms energy: -82.892259 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -340.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608970 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -92.394 Base-Backbone interact. energy: -1.975 local terms energy: -106.194119 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -22.155 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -322.708926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.708926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.709586 (E_RNA) where: Base-Base interactions energy: -209.570 where: short stacking energy: -107.821 Base-Backbone interact. energy: -1.201 local terms energy: -111.939110 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -310.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736594 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.506 local terms energy: -104.780419 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -22.122 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -280.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.715274 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.665 local terms energy: -101.122824 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -302.995187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.030909 (E_RNA) where: Base-Base interactions energy: -196.539 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.233 local terms energy: -106.259504 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -296.802310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.811073 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.496 local terms energy: -107.538535 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -247.300977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.300977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.388517 (E_RNA) where: Base-Base interactions energy: -152.007 where: short stacking energy: -79.334 Base-Backbone interact. energy: -1.155 local terms energy: -94.226688 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -224.749042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.749042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.784949 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -68.284 Base-Backbone interact. energy: 1.199 local terms energy: -84.705628 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -199.177681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.177681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.519808 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -68.959 Base-Backbone interact. energy: -1.864 local terms energy: -73.331664 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -191.905153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.905153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.013772 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.472 local terms energy: -64.447917 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -350.484449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493624 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -107.311 Base-Backbone interact. energy: -0.999 local terms energy: -112.939696 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -301.200066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.200066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242494 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.204 local terms energy: -107.541702 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -304.889067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.889067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.889623 (E_RNA) where: Base-Base interactions energy: -200.242 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.235 local terms energy: -104.412211 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -288.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819789 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.138 local terms energy: -104.692909 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -259.939007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.939007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.264703 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -81.863 Base-Backbone interact. energy: 1.205 local terms energy: -104.072546 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -258.045506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.045506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086478 (E_RNA) where: Base-Base interactions energy: -147.481 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.192 local terms energy: -110.413862 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -242.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.753100 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.048 local terms energy: -89.606032 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -229.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877975 (E_RNA) where: Base-Base interactions energy: -148.722 where: short stacking energy: -76.085 Base-Backbone interact. energy: 0.013 local terms energy: -81.168343 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -209.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.646506 (E_RNA) where: Base-Base interactions energy: -131.488 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.772 local terms energy: -77.387123 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -222.969430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.969430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.969430 (E_RNA) where: Base-Base interactions energy: -146.608 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.219 local terms energy: -76.142696 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -337.679775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.679775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679775 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.544 local terms energy: -106.372496 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -320.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.323580 (E_RNA) where: Base-Base interactions energy: -208.409 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.167 local terms energy: -111.748147 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -307.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.516365 (E_RNA) where: Base-Base interactions energy: -201.154 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.196 local terms energy: -106.166140 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -288.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621882 (E_RNA) where: Base-Base interactions energy: -180.346 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.184 local terms energy: -108.091956 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -18.132 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -289.022720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.061208 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.078 local terms energy: -109.617097 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -256.756038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.756038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.834078 (E_RNA) where: Base-Base interactions energy: -174.292 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.168 local terms energy: -82.374434 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -247.798411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.798411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.816034 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.214 local terms energy: -89.763255 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -242.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.020460 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -63.878 Base-Backbone interact. energy: 0.274 local terms energy: -88.303738 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -216.118485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.118485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.602434 (E_RNA) where: Base-Base interactions energy: -129.038 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.383 local terms energy: -87.181590 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -212.890581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.008137 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -58.419 Base-Backbone interact. energy: 0.125 local terms energy: -91.030611 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -346.657630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762616 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -101.219 Base-Backbone interact. energy: -0.192 local terms energy: -111.818301 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -328.407581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.407581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474757 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.398 local terms energy: -115.568549 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -299.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.767818 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -92.493 Base-Backbone interact. energy: -2.584 local terms energy: -107.715617 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -297.770989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.770989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815493 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.021 local terms energy: -109.208291 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -279.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522981 (E_RNA) where: Base-Base interactions energy: -173.844 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.159 local terms energy: -105.519966 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -254.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.786487 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -79.837 Base-Backbone interact. energy: -1.603 local terms energy: -102.288156 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -24.076 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -249.178178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.178178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.240032 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.244 local terms energy: -98.011605 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -261.303257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.303257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.339686 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.393 local terms energy: -91.508438 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -230.304907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.304907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.315495 (E_RNA) where: Base-Base interactions energy: -136.992 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.107 local terms energy: -93.217261 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -183.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315920 (E_RNA) where: Base-Base interactions energy: -119.183 where: short stacking energy: -50.831 Base-Backbone interact. energy: 0.668 local terms energy: -64.800920 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -346.046962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.131630 (E_RNA) where: Base-Base interactions energy: -228.111 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.886 local terms energy: -117.134771 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -311.804351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.017549 (E_RNA) where: Base-Base interactions energy: -201.274 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.072 local terms energy: -110.672320 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -25.325 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -304.778439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.840496 (E_RNA) where: Base-Base interactions energy: -200.395 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.374 local terms energy: -104.071157 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -298.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.085057 (E_RNA) where: Base-Base interactions energy: -186.317 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.126 local terms energy: -111.642493 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -261.168527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.168527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.173541 (E_RNA) where: Base-Base interactions energy: -164.625 where: short stacking energy: -80.716 Base-Backbone interact. energy: -1.205 local terms energy: -95.343538 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -241.021876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.021876 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.509 local terms energy: -78.242185 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -238.824806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.824806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.824806 (E_RNA) where: Base-Base interactions energy: -153.300 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.585 local terms energy: -84.939672 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -234.262600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.733991 (E_RNA) where: Base-Base interactions energy: -137.196 where: short stacking energy: -75.510 Base-Backbone interact. energy: 0.130 local terms energy: -97.668712 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -19.099 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -230.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.647619 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.447 local terms energy: -61.587230 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -196.069332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.516635 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.284 local terms energy: -73.657368 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -355.036399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.036399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.113592 (E_RNA) where: Base-Base interactions energy: -241.665 where: short stacking energy: -116.841 Base-Backbone interact. energy: -1.461 local terms energy: -111.987791 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -301.895530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.177772 (E_RNA) where: Base-Base interactions energy: -184.264 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.485 local terms energy: -117.428709 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -20.683 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -301.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.424731 (E_RNA) where: Base-Base interactions energy: -182.327 where: short stacking energy: -105.266 Base-Backbone interact. energy: 0.892 local terms energy: -119.990568 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -275.133775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.133775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133775 (E_RNA) where: Base-Base interactions energy: -183.411 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.285 local terms energy: -91.437753 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -259.293295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.293295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.367464 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.004 local terms energy: -105.256824 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -239.899742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.188999 (E_RNA) where: Base-Base interactions energy: -148.054 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.724 local terms energy: -91.410457 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -239.853786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.040898 (E_RNA) where: Base-Base interactions energy: -156.525 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.098 local terms energy: -83.417256 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -231.678182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.678182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.690321 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -66.434 Base-Backbone interact. energy: -0.573 local terms energy: -93.773144 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -240.743364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743364 (E_RNA) where: Base-Base interactions energy: -152.125 where: short stacking energy: -53.133 Base-Backbone interact. energy: -0.469 local terms energy: -88.149091 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -187.033432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.033432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.100162 (E_RNA) where: Base-Base interactions energy: -103.476 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.474 local terms energy: -83.149789 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -344.799514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.799514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.799514 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.924 local terms energy: -111.174230 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -316.902081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989696 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -105.891 Base-Backbone interact. energy: -1.063 local terms energy: -109.496944 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -294.213315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.213315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.223567 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -87.266 Base-Backbone interact. energy: -1.127 local terms energy: -101.704279 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -12.131 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -281.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469378 (E_RNA) where: Base-Base interactions energy: -183.007 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.540 local terms energy: -97.922796 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -292.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.681394 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.262 local terms energy: -105.065198 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -239.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.457376 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.397 local terms energy: -97.468027 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -262.682629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.766418 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.092 local terms energy: -96.168227 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -231.039193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.039193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180862 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.224 local terms energy: -89.322692 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -218.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.798367 (E_RNA) where: Base-Base interactions energy: -126.875 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.352 local terms energy: -91.570974 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -211.945463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.945463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987595 (E_RNA) where: Base-Base interactions energy: -121.313 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.954 local terms energy: -89.720786 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -352.915124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.915124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.042591 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -99.711 Base-Backbone interact. energy: 1.723 local terms energy: -111.690996 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.024 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -322.010803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.010803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086038 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -104.736 Base-Backbone interact. energy: -0.241 local terms energy: -106.157285 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -305.785770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.785770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.807191 (E_RNA) where: Base-Base interactions energy: -201.289 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.230 local terms energy: -104.287685 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -280.059683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.059683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.202939 (E_RNA) where: Base-Base interactions energy: -182.079 where: short stacking energy: -76.694 Base-Backbone interact. energy: -0.260 local terms energy: -97.864236 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -288.372372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.372372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.478067 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.153 local terms energy: -103.644170 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -216.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.073845 (E_RNA) where: Base-Base interactions energy: -135.013 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.492 local terms energy: -80.569486 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -254.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479740 (E_RNA) where: Base-Base interactions energy: -153.028 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.773 local terms energy: -100.678579 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -248.687013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.687013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786620 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.052 local terms energy: -85.108355 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -213.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.338564 (E_RNA) where: Base-Base interactions energy: -126.766 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.125 local terms energy: -86.448009 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -201.955238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.125768 (E_RNA) where: Base-Base interactions energy: -123.001 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.301 local terms energy: -78.824196 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -341.423967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.423967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531273 (E_RNA) where: Base-Base interactions energy: -222.407 where: short stacking energy: -112.453 Base-Backbone interact. energy: -1.020 local terms energy: -118.104339 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -315.801223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.801223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.862533 (E_RNA) where: Base-Base interactions energy: -203.608 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.055 local terms energy: -112.199874 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -287.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623790 (E_RNA) where: Base-Base interactions energy: -181.399 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.166 local terms energy: -106.058707 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -292.602954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.602954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.724567 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.404 local terms energy: -103.387816 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -258.861699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.861699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.899198 (E_RNA) where: Base-Base interactions energy: -153.024 where: short stacking energy: -84.611 Base-Backbone interact. energy: -1.149 local terms energy: -104.725688 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -18.802 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -249.946256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.946256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.950338 (E_RNA) where: Base-Base interactions energy: -148.186 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.691 local terms energy: -101.073720 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -252.033281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.417288 (E_RNA) where: Base-Base interactions energy: -152.639 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.427 local terms energy: -99.351860 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -21.077 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -237.632232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.809351 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.766 local terms energy: -90.083628 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -230.484689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.484689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.484689 (E_RNA) where: Base-Base interactions energy: -144.461 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.511 local terms energy: -85.513141 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -208.341696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.341696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412209 (E_RNA) where: Base-Base interactions energy: -122.826 where: short stacking energy: -63.399 Base-Backbone interact. energy: -0.216 local terms energy: -86.370134 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -356.235664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.235664 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -96.998 Base-Backbone interact. energy: 0.705 local terms energy: -114.519325 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -324.286937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.298513 (E_RNA) where: Base-Base interactions energy: -218.632 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.620 local terms energy: -105.046071 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -299.397052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409918 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.346 local terms energy: -106.078427 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -307.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.946618 (E_RNA) where: Base-Base interactions energy: -192.529 where: short stacking energy: -96.804 Base-Backbone interact. energy: 0.241 local terms energy: -115.658905 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -278.425481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681848 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.764 local terms energy: -107.347710 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -243.278609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.278609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.383800 (E_RNA) where: Base-Base interactions energy: -150.350 where: short stacking energy: -71.320 Base-Backbone interact. energy: -0.596 local terms energy: -92.437189 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -249.274166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.274166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.413657 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.445 local terms energy: -96.962279 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -225.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.965326 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.635 local terms energy: -86.417917 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -5.730 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -225.932968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.932968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.960942 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.740 local terms energy: -77.151892 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -190.093993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093993 (E_RNA) where: Base-Base interactions energy: -121.869 where: short stacking energy: -47.714 Base-Backbone interact. energy: -1.012 local terms energy: -67.212561 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -342.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963885 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -101.622 Base-Backbone interact. energy: -1.316 local terms energy: -113.932708 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -324.522023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593670 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.163 local terms energy: -115.845585 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -319.322348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.322348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.334233 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.097 local terms energy: -116.552178 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -280.875094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.875094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.875094 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.857 local terms energy: -97.804067 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -274.756827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.870386 (E_RNA) where: Base-Base interactions energy: -180.752 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.074 local terms energy: -94.044779 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -13.158 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -285.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.730190 (E_RNA) where: Base-Base interactions energy: -194.711 where: short stacking energy: -79.716 Base-Backbone interact. energy: -1.383 local terms energy: -89.636044 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -267.323493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.323493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.338364 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.402 local terms energy: -99.427942 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -221.763348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.763348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968298 (E_RNA) where: Base-Base interactions energy: -140.649 where: short stacking energy: -72.554 Base-Backbone interact. energy: 2.098 local terms energy: -83.417055 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -216.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.651854 (E_RNA) where: Base-Base interactions energy: -136.149 where: short stacking energy: -67.138 Base-Backbone interact. energy: 0.250 local terms energy: -80.752609 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -203.639106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.639106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.769566 (E_RNA) where: Base-Base interactions energy: -114.736 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.189 local terms energy: -88.845033 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -350.907595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.907595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.174262 (E_RNA) where: Base-Base interactions energy: -238.229 where: short stacking energy: -121.537 Base-Backbone interact. energy: 1.012 local terms energy: -113.957175 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -29.419 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -319.496326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522480 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -98.659 Base-Backbone interact. energy: -1.912 local terms energy: -116.949745 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -307.556205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.556205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556205 (E_RNA) where: Base-Base interactions energy: -195.872 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.289 local terms energy: -111.395164 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -287.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020159 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.063 local terms energy: -106.795657 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -274.684463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.843835 (E_RNA) where: Base-Base interactions energy: -176.281 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.864 local terms energy: -97.699062 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -282.258315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268049 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.276 local terms energy: -96.300160 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -261.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.114672 (E_RNA) where: Base-Base interactions energy: -155.944 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.636 local terms energy: -105.535312 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -241.493782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.493782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.777023 (E_RNA) where: Base-Base interactions energy: -163.498 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.500 local terms energy: -77.779024 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -7.468 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -194.314220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.188170 (E_RNA) where: Base-Base interactions energy: -113.595 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.157 local terms energy: -81.436588 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -6.813 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -208.344929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.344929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791659 (E_RNA) where: Base-Base interactions energy: -130.567 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.594 local terms energy: -77.630720 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -348.677671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.677671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.860805 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -118.483 Base-Backbone interact. energy: -1.546 local terms energy: -119.305588 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -323.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.980635 (E_RNA) where: Base-Base interactions energy: -218.766 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.000 local terms energy: -105.214292 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -309.152276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.152276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.188892 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.069 local terms energy: -107.154747 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -289.463854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.463854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493753 (E_RNA) where: Base-Base interactions energy: -186.648 where: short stacking energy: -92.049 Base-Backbone interact. energy: -1.241 local terms energy: -101.604430 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -277.413724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.413724 (E_RNA) where: Base-Base interactions energy: -170.865 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.425 local terms energy: -106.123724 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -275.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.425523 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.195 local terms energy: -87.788141 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -268.714002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.714002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.940143 (E_RNA) where: Base-Base interactions energy: -177.340 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.418 local terms energy: -91.182439 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -234.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621981 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.391 local terms energy: -89.580191 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -204.203453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.203453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283502 (E_RNA) where: Base-Base interactions energy: -132.168 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.118 local terms energy: -71.997130 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -240.805495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.805495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.832980 (E_RNA) where: Base-Base interactions energy: -152.784 where: short stacking energy: -67.591 Base-Backbone interact. energy: 1.139 local terms energy: -89.187960 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -351.495053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495053 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.316 local terms energy: -115.934775 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -324.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.588890 (E_RNA) where: Base-Base interactions energy: -213.885 where: short stacking energy: -107.914 Base-Backbone interact. energy: -0.526 local terms energy: -110.178794 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -297.209421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247536 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.225 local terms energy: -96.669276 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -298.866112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.010190 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.148 local terms energy: -104.352787 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -278.683831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.683831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.754963 (E_RNA) where: Base-Base interactions energy: -167.559 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.159 local terms energy: -111.036830 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -258.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.628381 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.091 local terms energy: -98.734077 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -275.279303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.279303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.279303 (E_RNA) where: Base-Base interactions energy: -184.217 where: short stacking energy: -83.696 Base-Backbone interact. energy: -0.410 local terms energy: -90.652741 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -247.227967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.227967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.227967 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -88.744 Base-Backbone interact. energy: 1.655 local terms energy: -84.080077 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -203.271556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.271556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.323821 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.244 local terms energy: -77.921619 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -205.284411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.537920 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.145 local terms energy: -82.358556 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -349.629453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629453 (E_RNA) where: Base-Base interactions energy: -236.210 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.425 local terms energy: -112.994038 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -333.533776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.533776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.550563 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.579 local terms energy: -109.801421 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -301.187270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187270 (E_RNA) where: Base-Base interactions energy: -194.915 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.555 local terms energy: -105.717076 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -300.106636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.106636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.144548 (E_RNA) where: Base-Base interactions energy: -191.051 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.298 local terms energy: -108.795677 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -262.961446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.006852 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -78.221 Base-Backbone interact. energy: 0.196 local terms energy: -103.815354 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -260.500798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.500798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.735142 (E_RNA) where: Base-Base interactions energy: -158.034 where: short stacking energy: -81.138 Base-Backbone interact. energy: 0.154 local terms energy: -102.855288 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -233.785754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.785754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817960 (E_RNA) where: Base-Base interactions energy: -143.816 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.090 local terms energy: -89.911306 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -235.021524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.021524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030993 (E_RNA) where: Base-Base interactions energy: -154.568 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.632 local terms energy: -79.831297 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -231.194826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.194826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.210368 (E_RNA) where: Base-Base interactions energy: -138.361 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.264 local terms energy: -92.586129 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -213.079276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.079276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104753 (E_RNA) where: Base-Base interactions energy: -130.696 where: short stacking energy: -61.451 Base-Backbone interact. energy: 0.407 local terms energy: -82.816207 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -355.964849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.964849 (E_RNA) where: Base-Base interactions energy: -232.992 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.995 local terms energy: -121.977399 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -313.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.163397 (E_RNA) where: Base-Base interactions energy: -193.014 where: short stacking energy: -102.672 Base-Backbone interact. energy: -1.135 local terms energy: -119.015148 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -298.547767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.662191 (E_RNA) where: Base-Base interactions energy: -181.460 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.170 local terms energy: -117.031836 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -284.084520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.110736 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -99.104 Base-Backbone interact. energy: -1.057 local terms energy: -115.087057 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -270.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360945 (E_RNA) where: Base-Base interactions energy: -171.863 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.730 local terms energy: -97.767660 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -278.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.030402 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.286 local terms energy: -106.497094 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 1.437 (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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -227.387524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425026 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -76.969 Base-Backbone interact. energy: -0.231 local terms energy: -79.298054 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -237.500702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.500702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.557799 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.310 local terms energy: -88.349049 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -204.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.409162 (E_RNA) where: Base-Base interactions energy: -128.447 where: short stacking energy: -60.659 Base-Backbone interact. energy: -0.008 local terms energy: -75.954145 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -6.205 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -223.174653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.174653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330977 (E_RNA) where: Base-Base interactions energy: -143.778 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.255 local terms energy: -79.298424 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -364.963593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.033616 (E_RNA) where: Base-Base interactions energy: -238.616 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.319 local terms energy: -126.099075 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -302.004834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.004834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.043398 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.376 local terms energy: -107.780022 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -309.783854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.809734 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.445 local terms energy: -114.353704 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -286.872757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.874185 (E_RNA) where: Base-Base interactions energy: -173.056 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.086 local terms energy: -113.732623 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -286.668268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.668268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720025 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -99.542 Base-Backbone interact. energy: 0.027 local terms energy: -112.221032 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -264.857926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.839785 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -68.368 Base-Backbone interact. energy: 0.433 local terms energy: -101.965894 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -17.181 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -233.983115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.983115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.983115 (E_RNA) where: Base-Base interactions energy: -144.805 where: short stacking energy: -62.832 Base-Backbone interact. energy: -0.336 local terms energy: -88.841695 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -211.257007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.257007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257007 (E_RNA) where: Base-Base interactions energy: -124.775 where: short stacking energy: -64.808 Base-Backbone interact. energy: 0.691 local terms energy: -87.172562 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -235.876418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.876418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.876418 (E_RNA) where: Base-Base interactions energy: -154.089 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.240 local terms energy: -81.547927 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -198.997142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.997142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.022494 (E_RNA) where: Base-Base interactions energy: -110.816 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.104 local terms energy: -88.103303 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -353.129890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.157325 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -116.822 Base-Backbone interact. energy: -1.166 local terms energy: -116.858307 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -313.368749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.368749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.369134 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -96.785 Base-Backbone interact. energy: -1.448 local terms energy: -112.189559 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -323.488721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.488721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.536013 (E_RNA) where: Base-Base interactions energy: -211.567 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.279 local terms energy: -111.689693 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -21.013 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -276.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355501 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.843 local terms energy: -101.808263 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -270.977341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.977341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.980098 (E_RNA) where: Base-Base interactions energy: -168.236 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.224 local terms energy: -102.520084 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -239.431311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.431311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.597575 (E_RNA) where: Base-Base interactions energy: -153.213 where: short stacking energy: -75.154 Base-Backbone interact. energy: 0.813 local terms energy: -87.197917 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -259.142034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.142034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.157220 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.115 local terms energy: -91.319830 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -208.886631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.966388 (E_RNA) where: Base-Base interactions energy: -112.335 where: short stacking energy: -55.549 Base-Backbone interact. energy: -0.523 local terms energy: -96.108623 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -225.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426808 (E_RNA) where: Base-Base interactions energy: -129.517 where: short stacking energy: -77.393 Base-Backbone interact. energy: 1.243 local terms energy: -97.152887 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -15.944 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -222.165002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.165002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.192441 (E_RNA) where: Base-Base interactions energy: -144.541 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.142 local terms energy: -77.509673 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -373.555000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.555000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672490 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -111.225 Base-Backbone interact. energy: -1.826 local terms energy: -128.861173 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -324.324132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.324132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.428962 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -96.834 Base-Backbone interact. energy: -1.292 local terms energy: -113.650923 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -300.646279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.646279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.646279 (E_RNA) where: Base-Base interactions energy: -190.583 where: short stacking energy: -97.644 Base-Backbone interact. energy: -1.755 local terms energy: -108.308409 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -298.118403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.118403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166073 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.130 local terms energy: -112.973166 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -265.867261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.867261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903881 (E_RNA) where: Base-Base interactions energy: -151.005 where: short stacking energy: -85.419 Base-Backbone interact. energy: -1.400 local terms energy: -113.499097 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -22.653 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -264.280260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.295029 (E_RNA) where: Base-Base interactions energy: -178.446 where: short stacking energy: -82.370 Base-Backbone interact. energy: 0.312 local terms energy: -86.161024 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -267.096008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.096008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.114846 (E_RNA) where: Base-Base interactions energy: -166.260 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.294 local terms energy: -100.560931 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -221.890107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985079 (E_RNA) where: Base-Base interactions energy: -134.514 where: short stacking energy: -65.009 Base-Backbone interact. energy: 0.709 local terms energy: -88.179406 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -221.915311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.915311 (E_RNA) where: Base-Base interactions energy: -130.886 where: short stacking energy: -61.172 Base-Backbone interact. energy: 0.231 local terms energy: -91.259827 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -195.813259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.935153 (E_RNA) where: Base-Base interactions energy: -111.778 where: short stacking energy: -47.703 Base-Backbone interact. energy: 0.280 local terms energy: -84.436527 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -356.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.183845 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -108.937 Base-Backbone interact. energy: -1.299 local terms energy: -123.102564 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -328.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020048 (E_RNA) where: Base-Base interactions energy: -213.094 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.626 local terms energy: -115.299594 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -304.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403142 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -93.692 Base-Backbone interact. energy: -1.211 local terms energy: -99.214745 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -269.039768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.039768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.096077 (E_RNA) where: Base-Base interactions energy: -174.133 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.215 local terms energy: -94.748204 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -279.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602599 (E_RNA) where: Base-Base interactions energy: -170.810 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.047 local terms energy: -108.745210 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -260.959090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.959090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.038027 (E_RNA) where: Base-Base interactions energy: -165.485 where: short stacking energy: -82.268 Base-Backbone interact. energy: -1.808 local terms energy: -93.745492 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -238.999248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.999248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.060813 (E_RNA) where: Base-Base interactions energy: -151.835 where: short stacking energy: -67.796 Base-Backbone interact. energy: -1.103 local terms energy: -86.123552 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -227.842589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.842589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856035 (E_RNA) where: Base-Base interactions energy: -148.657 where: short stacking energy: -65.374 Base-Backbone interact. energy: -0.270 local terms energy: -78.929139 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -199.443782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.443782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937796 (E_RNA) where: Base-Base interactions energy: -113.523 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.628 local terms energy: -86.787138 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -10.978 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -238.966662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501727 (E_RNA) where: Base-Base interactions energy: -150.282 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.033 local terms energy: -89.186867 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -14.155 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -349.591069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.591069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.593377 (E_RNA) where: Base-Base interactions energy: -241.003 where: short stacking energy: -109.630 Base-Backbone interact. energy: -0.347 local terms energy: -108.243425 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -322.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.616068 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.362 local terms energy: -108.912992 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -314.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.633938 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.513 local terms energy: -109.678823 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -298.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.393948 (E_RNA) where: Base-Base interactions energy: -187.179 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.391 local terms energy: -110.823917 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -294.461338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.486463 (E_RNA) where: Base-Base interactions energy: -177.071 where: short stacking energy: -93.778 Base-Backbone interact. energy: 0.619 local terms energy: -118.033929 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -255.167064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.167064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236150 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.386 local terms energy: -96.077914 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -264.537340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.537340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.667493 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -81.203 Base-Backbone interact. energy: 2.086 local terms energy: -101.340634 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -263.685446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.685446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764408 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.416 local terms energy: -93.177064 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -210.301348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.301348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.967310 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -60.185 Base-Backbone interact. energy: -1.673 local terms energy: -72.469883 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -219.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188897 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -64.398 Base-Backbone interact. energy: 0.567 local terms energy: -81.982293 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -6.360 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -329.567493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638294 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.113 local terms energy: -121.025524 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -24.579 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -323.611207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.611207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.718605 (E_RNA) where: Base-Base interactions energy: -210.072 where: short stacking energy: -92.603 Base-Backbone interact. energy: -1.066 local terms energy: -112.580761 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -305.727676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.825824 (E_RNA) where: Base-Base interactions energy: -200.439 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.403 local terms energy: -104.983943 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -286.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.469168 (E_RNA) where: Base-Base interactions energy: -170.308 where: short stacking energy: -99.662 Base-Backbone interact. energy: -1.620 local terms energy: -114.541003 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -280.109083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.511544 (E_RNA) where: Base-Base interactions energy: -175.246 where: short stacking energy: -86.766 Base-Backbone interact. energy: -1.152 local terms energy: -104.113733 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -257.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.151850 (E_RNA) where: Base-Base interactions energy: -149.123 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.203 local terms energy: -107.825897 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -250.451354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.451354 (E_RNA) where: Base-Base interactions energy: -155.277 where: short stacking energy: -75.439 Base-Backbone interact. energy: 1.474 local terms energy: -96.647716 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -223.106148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.106148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.136289 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.343 local terms energy: -95.604827 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -235.030611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.660467 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.315 local terms energy: -80.576761 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -192.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.295310 (E_RNA) where: Base-Base interactions energy: -112.042 where: short stacking energy: -44.005 Base-Backbone interact. energy: -0.897 local terms energy: -80.355771 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -327.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.625851 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -107.877 Base-Backbone interact. energy: -1.416 local terms energy: -113.503174 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -319.850574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.850574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.850574 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -94.782 Base-Backbone interact. energy: -1.219 local terms energy: -108.671422 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -308.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067020 (E_RNA) where: Base-Base interactions energy: -198.037 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.815 local terms energy: -109.215111 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -280.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.562954 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.692 local terms energy: -103.915484 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -264.770461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.770461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.049205 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.270 local terms energy: -91.892930 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -259.678229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.678229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841426 (E_RNA) where: Base-Base interactions energy: -151.272 where: short stacking energy: -87.449 Base-Backbone interact. energy: -0.128 local terms energy: -108.441384 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -247.510786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.510786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607905 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.175 local terms energy: -93.260483 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -234.951565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.951565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.291667 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.758 local terms energy: -87.539293 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -8.017 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -211.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.810387 (E_RNA) where: Base-Base interactions energy: -129.400 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.197 local terms energy: -82.213479 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -7.990 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -216.437341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.522145 (E_RNA) where: Base-Base interactions energy: -136.932 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.807 local terms energy: -78.783119 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -327.773166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867228 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.655 local terms energy: -110.156454 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -309.812827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180842 (E_RNA) where: Base-Base interactions energy: -202.771 where: short stacking energy: -100.662 Base-Backbone interact. energy: -2.531 local terms energy: -104.879082 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -20.334 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -305.498567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.510601 (E_RNA) where: Base-Base interactions energy: -199.618 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.848 local terms energy: -105.044991 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -274.139420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.139420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.252794 (E_RNA) where: Base-Base interactions energy: -164.495 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.173 local terms energy: -109.584186 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -22.249 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -269.820031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.023435 (E_RNA) where: Base-Base interactions energy: -174.560 where: short stacking energy: -92.419 Base-Backbone interact. energy: -1.119 local terms energy: -94.343523 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -257.365750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.365750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.608994 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.355 local terms energy: -86.917725 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -13.799 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -246.121900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.121900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.134080 (E_RNA) where: Base-Base interactions energy: -154.831 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.203 local terms energy: -91.100327 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -231.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.105470 (E_RNA) where: Base-Base interactions energy: -144.454 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.887 local terms energy: -86.764911 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -5.817 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -228.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.529144 (E_RNA) where: Base-Base interactions energy: -130.414 where: short stacking energy: -63.600 Base-Backbone interact. energy: 0.229 local terms energy: -98.343990 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -210.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.940664 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -59.310 Base-Backbone interact. energy: 2.189 local terms energy: -81.268375 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -337.107170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.198018 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.841 local terms energy: -113.205998 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -298.871271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.871271 (E_RNA) where: Base-Base interactions energy: -186.364 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.225 local terms energy: -112.282133 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -315.886361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.886361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.964116 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -93.982 Base-Backbone interact. energy: 0.275 local terms energy: -115.667318 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -297.649067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.649067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.649067 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -105.174 Base-Backbone interact. energy: -0.082 local terms energy: -115.641828 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -266.826392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.826392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968041 (E_RNA) where: Base-Base interactions energy: -163.779 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.241 local terms energy: -102.948408 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -24.700 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -265.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782435 (E_RNA) where: Base-Base interactions energy: -168.885 where: short stacking energy: -85.182 Base-Backbone interact. energy: -1.109 local terms energy: -95.789167 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -18.546 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -253.966406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.966406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.988906 (E_RNA) where: Base-Base interactions energy: -160.064 where: short stacking energy: -71.406 Base-Backbone interact. energy: 0.320 local terms energy: -94.245750 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -228.713247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.744994 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.103 local terms energy: -88.550248 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -205.195746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.820509 (E_RNA) where: Base-Base interactions energy: -122.854 where: short stacking energy: -67.101 Base-Backbone interact. energy: 0.855 local terms energy: -83.822218 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -11.405 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -193.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.020361 (E_RNA) where: Base-Base interactions energy: -109.566 where: short stacking energy: -58.987 Base-Backbone interact. energy: 1.064 local terms energy: -85.518182 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -339.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596815 (E_RNA) where: Base-Base interactions energy: -217.286 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.216 local terms energy: -122.095036 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -326.825496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.825496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825496 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -105.840 Base-Backbone interact. energy: -2.044 local terms energy: -116.113538 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -306.691912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.691912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.691912 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -95.230 Base-Backbone interact. energy: -0.179 local terms energy: -109.666662 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -275.467780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.467780 (E_RNA) where: Base-Base interactions energy: -162.308 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.255 local terms energy: -112.905264 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -275.266091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.266091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.352577 (E_RNA) where: Base-Base interactions energy: -173.401 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.036 local terms energy: -101.914928 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -264.338969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534907 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.362 local terms energy: -96.114350 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -260.666086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.666086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.666086 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -79.356 Base-Backbone interact. energy: -0.302 local terms energy: -95.425181 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -228.637113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637113 (E_RNA) where: Base-Base interactions energy: -142.152 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.258 local terms energy: -86.227322 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -183.352251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083242 (E_RNA) where: Base-Base interactions energy: -115.620 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.408 local terms energy: -69.055283 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -225.013904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.013904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.120918 (E_RNA) where: Base-Base interactions energy: -136.248 where: short stacking energy: -68.989 Base-Backbone interact. energy: 0.386 local terms energy: -89.259406 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -335.917167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.917167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060644 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.404 local terms energy: -121.510103 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -320.502311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.502311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.585193 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.983 local terms energy: -107.987337 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -24.351 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -303.941569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.941569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.941569 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.915 local terms energy: -110.211013 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -277.828860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.828860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832894 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.146 local terms energy: -106.095976 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -259.436401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.436401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.436401 (E_RNA) where: Base-Base interactions energy: -163.473 where: short stacking energy: -89.013 Base-Backbone interact. energy: -1.163 local terms energy: -94.800213 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -255.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476992 (E_RNA) where: Base-Base interactions energy: -174.743 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.664 local terms energy: -80.069611 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -262.970862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.105684 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -81.243 Base-Backbone interact. energy: -0.477 local terms energy: -84.575100 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -222.009742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.009742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.077232 (E_RNA) where: Base-Base interactions energy: -122.728 where: short stacking energy: -62.445 Base-Backbone interact. energy: 0.527 local terms energy: -99.876905 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -197.938539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.938539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.234639 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.099 local terms energy: -74.472175 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -230.703307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.703307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.038186 (E_RNA) where: Base-Base interactions energy: -142.293 where: short stacking energy: -74.576 Base-Backbone interact. energy: 0.021 local terms energy: -88.766567 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -13.251 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -326.725614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.725614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.748014 (E_RNA) where: Base-Base interactions energy: -208.944 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.623 local terms energy: -117.181451 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -317.053330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.155909 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -96.561 Base-Backbone interact. energy: -1.310 local terms energy: -115.565663 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -295.949534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.968583 (E_RNA) where: Base-Base interactions energy: -191.734 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.680 local terms energy: -103.554177 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -280.235161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.235161 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -100.465 Base-Backbone interact. energy: 0.001 local terms energy: -99.721019 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -273.966727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.966727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.061010 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.173 local terms energy: -94.091641 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -266.595748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.597628 (E_RNA) where: Base-Base interactions energy: -172.887 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.194 local terms energy: -93.516184 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -242.651591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.651591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.720404 (E_RNA) where: Base-Base interactions energy: -149.337 where: short stacking energy: -63.590 Base-Backbone interact. energy: 0.243 local terms energy: -93.626352 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -228.816142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.816142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.871215 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.519 local terms energy: -89.186399 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -195.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.250241 (E_RNA) where: Base-Base interactions energy: -110.557 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.229 local terms energy: -85.464505 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -11.692 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -205.389958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.410636 (E_RNA) where: Base-Base interactions energy: -122.413 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.237 local terms energy: -82.760933 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -328.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.323648 (E_RNA) where: Base-Base interactions energy: -222.301 where: short stacking energy: -104.433 Base-Backbone interact. energy: -2.238 local terms energy: -103.785127 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -298.918530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.918530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016314 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.100 local terms energy: -112.003797 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -310.669926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730697 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -100.612 Base-Backbone interact. energy: -1.422 local terms energy: -115.067953 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -288.118461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288173 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.913 local terms energy: -93.010654 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -281.060983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.060983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.069396 (E_RNA) where: Base-Base interactions energy: -170.555 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.010 local terms energy: -110.504766 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -275.230434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.230434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.354430 (E_RNA) where: Base-Base interactions energy: -166.415 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.615 local terms energy: -108.324511 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -26.818 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -248.045310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.045310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.119634 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.376 local terms energy: -92.609215 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -241.814767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.845754 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.337 local terms energy: -98.208823 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -238.440054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.440054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.653008 (E_RNA) where: Base-Base interactions energy: -146.569 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.344 local terms energy: -91.739709 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -20.610 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -215.512927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.512927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.572895 (E_RNA) where: Base-Base interactions energy: -130.747 where: short stacking energy: -62.519 Base-Backbone interact. energy: -1.510 local terms energy: -83.316103 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -318.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.418578 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.198 local terms energy: -113.993211 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -309.912376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991012 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.242 local terms energy: -110.083543 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.090 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -294.378518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.378518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397578 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.185 local terms energy: -121.479408 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -289.171844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.171844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.188190 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -92.740 Base-Backbone interact. energy: -1.989 local terms energy: -107.228041 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -267.793383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.793383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.793383 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -90.933 Base-Backbone interact. energy: -0.108 local terms energy: -102.623786 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -281.012497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.012497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.296460 (E_RNA) where: Base-Base interactions energy: -179.993 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.379 local terms energy: -100.924053 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -246.688848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.688848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.695054 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.543 local terms energy: -95.563371 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -226.788502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.788502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838768 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.173 local terms energy: -78.647387 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -216.638087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.844318 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.503 local terms energy: -87.560409 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -208.679484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.679484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.720896 (E_RNA) where: Base-Base interactions energy: -131.252 where: short stacking energy: -58.842 Base-Backbone interact. energy: -0.359 local terms energy: -77.110131 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -321.711842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.711842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.719444 (E_RNA) where: Base-Base interactions energy: -212.716 where: short stacking energy: -100.222 Base-Backbone interact. energy: -0.931 local terms energy: -108.072163 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -322.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.483192 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.379 local terms energy: -115.066229 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -289.579692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.579692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.579692 (E_RNA) where: Base-Base interactions energy: -182.375 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.141 local terms energy: -107.063797 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -281.057004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.057004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150964 (E_RNA) where: Base-Base interactions energy: -178.608 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.217 local terms energy: -102.325582 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -18.611 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -274.301201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367548 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.098 local terms energy: -95.141882 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -262.945380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.945380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.971854 (E_RNA) where: Base-Base interactions energy: -162.633 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.014 local terms energy: -100.324527 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -226.341193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341193 (E_RNA) where: Base-Base interactions energy: -136.712 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.277 local terms energy: -89.352810 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -210.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.235236 (E_RNA) where: Base-Base interactions energy: -128.313 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.123 local terms energy: -81.799660 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -209.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562300 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.996 local terms energy: -76.001228 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -215.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.969767 (E_RNA) where: Base-Base interactions energy: -134.610 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.106 local terms energy: -81.254490 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -338.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.627003 (E_RNA) where: Base-Base interactions energy: -218.516 where: short stacking energy: -119.784 Base-Backbone interact. energy: -1.332 local terms energy: -118.779587 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -30.186 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -319.301461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.301461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.506888 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.140 local terms energy: -113.064536 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.941 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -302.863784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.863784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.879719 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.389 local terms energy: -98.195779 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -294.168846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.168846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182973 (E_RNA) where: Base-Base interactions energy: -186.111 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.080 local terms energy: -107.991435 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -264.855356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.855356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.871642 (E_RNA) where: Base-Base interactions energy: -175.872 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.601 local terms energy: -88.398019 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -261.748222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.748222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772287 (E_RNA) where: Base-Base interactions energy: -160.637 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.214 local terms energy: -100.920722 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -263.987363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.987363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.033127 (E_RNA) where: Base-Base interactions energy: -159.117 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.274 local terms energy: -104.641925 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -240.557249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557249 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.360 local terms energy: -84.633266 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -227.783606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.783606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.783606 (E_RNA) where: Base-Base interactions energy: -145.954 where: short stacking energy: -74.517 Base-Backbone interact. energy: 0.374 local terms energy: -82.203049 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -188.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245064 (E_RNA) where: Base-Base interactions energy: -106.674 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.324 local terms energy: -88.246434 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -342.264462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.264462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.349048 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.289 local terms energy: -119.262380 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -344.117260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.117260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.176891 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.060 local terms energy: -118.287079 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -306.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544800 (E_RNA) where: Base-Base interactions energy: -205.654 where: short stacking energy: -99.841 Base-Backbone interact. energy: -1.108 local terms energy: -99.783209 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -274.534992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.547510 (E_RNA) where: Base-Base interactions energy: -181.805 where: short stacking energy: -83.457 Base-Backbone interact. energy: 0.974 local terms energy: -93.715899 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -283.535720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.535720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.706247 (E_RNA) where: Base-Base interactions energy: -183.562 where: short stacking energy: -105.566 Base-Backbone interact. energy: 1.687 local terms energy: -101.831540 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -269.955732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.955732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.955732 (E_RNA) where: Base-Base interactions energy: -176.161 where: short stacking energy: -84.033 Base-Backbone interact. energy: -1.891 local terms energy: -91.903335 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -248.281213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.281213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.576579 (E_RNA) where: Base-Base interactions energy: -143.109 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.365 local terms energy: -105.102718 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -223.691981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.847471 (E_RNA) where: Base-Base interactions energy: -138.176 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.135 local terms energy: -85.536426 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -8.643 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -256.672626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.672626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732014 (E_RNA) where: Base-Base interactions energy: -164.250 where: short stacking energy: -74.593 Base-Backbone interact. energy: 1.356 local terms energy: -93.838088 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -18.894 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -191.116749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.116749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.117968 (E_RNA) where: Base-Base interactions energy: -103.795 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.268 local terms energy: -87.054573 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -325.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.465880 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -106.027 Base-Backbone interact. energy: -0.416 local terms energy: -117.228831 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -324.996973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.080778 (E_RNA) where: Base-Base interactions energy: -208.325 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.126 local terms energy: -116.629821 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -29.274 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -302.789999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.200592 (E_RNA) where: Base-Base interactions energy: -199.041 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.434 local terms energy: -103.725203 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -281.549889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.549889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.633381 (E_RNA) where: Base-Base interactions energy: -184.215 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.028 local terms energy: -97.390672 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -267.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.247111 (E_RNA) where: Base-Base interactions energy: -167.637 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.076 local terms energy: -99.534260 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -273.470078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.470078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.563318 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.678 local terms energy: -98.416678 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -17.312 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -261.649526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.649526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.780527 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.238 local terms energy: -87.085006 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -193.296579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.296579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.392533 (E_RNA) where: Base-Base interactions energy: -124.373 where: short stacking energy: -57.299 Base-Backbone interact. energy: 0.663 local terms energy: -69.682042 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -218.631066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.631066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.701249 (E_RNA) where: Base-Base interactions energy: -139.753 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.159 local terms energy: -78.789523 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -1.322 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -210.758837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.758837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.028796 (E_RNA) where: Base-Base interactions energy: -138.703 where: short stacking energy: -66.525 Base-Backbone interact. energy: -2.651 local terms energy: -69.674756 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -334.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.009001 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -102.831 Base-Backbone interact. energy: 1.437 local terms energy: -121.655634 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -323.517706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.517706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.801304 (E_RNA) where: Base-Base interactions energy: -205.188 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.679 local terms energy: -117.934798 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -22.780 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -306.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685909 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.624 local terms energy: -103.753719 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -300.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.448383 (E_RNA) where: Base-Base interactions energy: -195.314 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.465 local terms energy: -104.668917 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -279.243381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.352307 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.719 local terms energy: -112.904357 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -269.226580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.314403 (E_RNA) where: Base-Base interactions energy: -165.113 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.260 local terms energy: -103.940606 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -257.323648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.323648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.543442 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -71.655 Base-Backbone interact. energy: -1.576 local terms energy: -99.015320 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -15.116 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -214.085999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.085999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.330831 (E_RNA) where: Base-Base interactions energy: -137.758 where: short stacking energy: -65.981 Base-Backbone interact. energy: 3.117 local terms energy: -79.690333 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -224.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.431843 (E_RNA) where: Base-Base interactions energy: -134.169 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.262 local terms energy: -90.000446 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -190.548284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.548284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.153790 (E_RNA) where: Base-Base interactions energy: -110.810 where: short stacking energy: -57.607 Base-Backbone interact. energy: 1.018 local terms energy: -81.362509 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -7.573 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -341.101142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.101142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173824 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.214 local terms energy: -121.613537 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -321.789341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.891123 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.465 local terms energy: -117.345476 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -305.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446143 (E_RNA) where: Base-Base interactions energy: -190.244 where: short stacking energy: -87.617 Base-Backbone interact. energy: -0.282 local terms energy: -114.920837 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -298.870556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.870556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.872155 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.113 local terms energy: -101.006074 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -274.849112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.851664 (E_RNA) where: Base-Base interactions energy: -170.315 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.043 local terms energy: -104.493982 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -263.899571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.952924 (E_RNA) where: Base-Base interactions energy: -166.687 where: short stacking energy: -86.812 Base-Backbone interact. energy: 0.267 local terms energy: -97.533481 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -253.635478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.635478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666365 (E_RNA) where: Base-Base interactions energy: -167.485 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.300 local terms energy: -85.881351 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -222.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441681 (E_RNA) where: Base-Base interactions energy: -132.969 where: short stacking energy: -66.576 Base-Backbone interact. energy: -1.241 local terms energy: -88.231604 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -239.311587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.311587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.333671 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.083 local terms energy: -87.505391 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -198.977818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.977818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.008184 (E_RNA) where: Base-Base interactions energy: -123.207 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.627 local terms energy: -75.174657 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -335.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274900 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.112 local terms energy: -120.203504 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -321.616534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.616534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.616534 (E_RNA) where: Base-Base interactions energy: -210.106 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.955 local terms energy: -110.555726 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -304.301883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.301883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332093 (E_RNA) where: Base-Base interactions energy: -194.506 where: short stacking energy: -96.792 Base-Backbone interact. energy: -1.019 local terms energy: -108.807413 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -269.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482569 (E_RNA) where: Base-Base interactions energy: -170.953 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.187 local terms energy: -98.342423 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -288.252795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.252795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.297251 (E_RNA) where: Base-Base interactions energy: -192.449 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.448 local terms energy: -95.400402 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -255.582755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.582755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.701110 (E_RNA) where: Base-Base interactions energy: -163.589 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.358 local terms energy: -91.753898 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -246.366607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.366607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.468976 (E_RNA) where: Base-Base interactions energy: -156.913 where: short stacking energy: -69.601 Base-Backbone interact. energy: -1.197 local terms energy: -88.358340 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -217.253864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314471 (E_RNA) where: Base-Base interactions energy: -133.537 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.948 local terms energy: -82.829495 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -209.398461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.483845 (E_RNA) where: Base-Base interactions energy: -126.784 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.291 local terms energy: -82.408913 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -200.655795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.655795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.915211 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -58.334 Base-Backbone interact. energy: 0.208 local terms energy: -72.736903 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -342.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.231513 (E_RNA) where: Base-Base interactions energy: -224.874 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.233 local terms energy: -117.124604 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -326.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060268 (E_RNA) where: Base-Base interactions energy: -209.484 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.123 local terms energy: -116.453254 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -318.880234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.900041 (E_RNA) where: Base-Base interactions energy: -210.047 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.624 local terms energy: -108.228561 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -288.764387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.764387 (E_RNA) where: Base-Base interactions energy: -181.180 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.332 local terms energy: -107.252679 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -289.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409753 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.238 local terms energy: -91.591347 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -260.174426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.174426 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.066 local terms energy: -95.077701 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -231.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.790589 (E_RNA) where: Base-Base interactions energy: -137.405 where: short stacking energy: -76.981 Base-Backbone interact. energy: -1.007 local terms energy: -93.378914 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -228.194611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.194611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224169 (E_RNA) where: Base-Base interactions energy: -140.829 where: short stacking energy: -67.968 Base-Backbone interact. energy: 0.086 local terms energy: -87.481422 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -230.910657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.051162 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -71.939 Base-Backbone interact. energy: 0.277 local terms energy: -92.447785 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -215.334555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.561247 (E_RNA) where: Base-Base interactions energy: -137.035 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.389 local terms energy: -78.136858 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -324.404503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.404503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480154 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -99.965 Base-Backbone interact. energy: -1.284 local terms energy: -119.030225 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -22.331 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -315.788970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.788970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823437 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.159 local terms energy: -106.878997 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -309.616658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.616658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.687147 (E_RNA) where: Base-Base interactions energy: -201.794 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.489 local terms energy: -107.403334 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -302.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.087052 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.499 local terms energy: -112.393757 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -285.925324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.925324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.997965 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -91.305 Base-Backbone interact. energy: 0.082 local terms energy: -104.776709 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -249.729248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.758358 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.851 local terms energy: -78.848046 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -258.713402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.713402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.756399 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -74.154 Base-Backbone interact. energy: -2.363 local terms energy: -86.972154 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -230.575581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835696 (E_RNA) where: Base-Base interactions energy: -135.250 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.225 local terms energy: -95.361446 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -16.864 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -223.632774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.632774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.804726 (E_RNA) where: Base-Base interactions energy: -143.651 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.173 local terms energy: -81.981129 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 2.172 (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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -216.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.950358 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.070 local terms energy: -76.770804 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -336.638325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.638325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.734009 (E_RNA) where: Base-Base interactions energy: -218.892 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.192 local terms energy: -117.650272 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -323.817922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.817922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.854025 (E_RNA) where: Base-Base interactions energy: -213.390 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.473 local terms energy: -109.991000 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -313.695409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.695409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.762350 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.265 local terms energy: -110.097689 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -21.112 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -288.432122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.503121 (E_RNA) where: Base-Base interactions energy: -188.670 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.179 local terms energy: -99.654364 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -283.409855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.409855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.608011 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.200 local terms energy: -97.244404 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -249.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.372158 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -63.983 Base-Backbone interact. energy: -2.288 local terms energy: -96.214069 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -254.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.693164 (E_RNA) where: Base-Base interactions energy: -159.528 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.234 local terms energy: -94.930813 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -244.117277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.117277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.341865 (E_RNA) where: Base-Base interactions energy: -158.585 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.196 local terms energy: -85.559962 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -0.132 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -218.530309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.530309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.866223 (E_RNA) where: Base-Base interactions energy: -128.523 where: short stacking energy: -73.606 Base-Backbone interact. energy: 0.502 local terms energy: -90.845642 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -16.084 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -223.398469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524255 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -71.149 Base-Backbone interact. energy: -1.052 local terms energy: -75.488138 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -315.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.114156 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -104.315 Base-Backbone interact. energy: 0.170 local terms energy: -114.672621 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -318.830379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.830379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852284 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.480 local terms energy: -113.732791 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -308.643337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.695392 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -98.915 Base-Backbone interact. energy: -1.801 local terms energy: -113.168634 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -294.799473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.799473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.998482 (E_RNA) where: Base-Base interactions energy: -188.118 where: short stacking energy: -96.847 Base-Backbone interact. energy: -0.257 local terms energy: -106.624136 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -286.250970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.250970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293444 (E_RNA) where: Base-Base interactions energy: -182.482 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.955 local terms energy: -102.857102 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -265.605337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.605337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633620 (E_RNA) where: Base-Base interactions energy: -172.501 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.305 local terms energy: -92.828262 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -231.791947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.791947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.948751 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.256 local terms energy: -101.068574 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -241.683349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.683349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.813829 (E_RNA) where: Base-Base interactions energy: -138.193 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.140 local terms energy: -103.481317 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -221.561265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.783303 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -55.354 Base-Backbone interact. energy: 0.168 local terms energy: -76.047403 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -220.751911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.751911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779953 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -63.458 Base-Backbone interact. energy: 0.941 local terms energy: -70.155558 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -334.647084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666898 (E_RNA) where: Base-Base interactions energy: -210.101 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.019 local terms energy: -124.547183 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -319.769825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.769825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826672 (E_RNA) where: Base-Base interactions energy: -202.986 where: short stacking energy: -104.146 Base-Backbone interact. energy: -1.230 local terms energy: -115.610816 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -307.326243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.664116 (E_RNA) where: Base-Base interactions energy: -201.741 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.327 local terms energy: -105.595941 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -284.129708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.129708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.250787 (E_RNA) where: Base-Base interactions energy: -184.753 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.173 local terms energy: -99.324665 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -279.910997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.910997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.941742 (E_RNA) where: Base-Base interactions energy: -170.237 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.225 local terms energy: -109.479746 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -250.279156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.309499 (E_RNA) where: Base-Base interactions energy: -157.555 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.470 local terms energy: -92.285215 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -231.495922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.495922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.495922 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.622 local terms energy: -81.133079 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -244.787218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.787218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.798619 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.066 local terms energy: -89.275492 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -226.771343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.771343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.771343 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -59.548 Base-Backbone interact. energy: -1.478 local terms energy: -74.358651 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -200.715786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.715786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.715786 (E_RNA) where: Base-Base interactions energy: -121.948 where: short stacking energy: -52.795 Base-Backbone interact. energy: 1.568 local terms energy: -80.335603 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 0.900000 Total energy: -330.853834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.853834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.853834 (E_RNA) where: Base-Base interactions energy: -212.478 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.983 local terms energy: -117.392859 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -318.129903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.129903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.186312 (E_RNA) where: Base-Base interactions energy: -209.508 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.274 local terms energy: -108.404294 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -286.297427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.297427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.445342 (E_RNA) where: Base-Base interactions energy: -180.639 where: short stacking energy: -89.717 Base-Backbone interact. energy: -1.292 local terms energy: -104.514663 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -297.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.999440 (E_RNA) where: Base-Base interactions energy: -196.880 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.064 local terms energy: -101.055642 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -281.503397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.503397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.514935 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.084 local terms energy: -98.317082 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -270.151378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.151378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.153337 (E_RNA) where: Base-Base interactions energy: -177.245 where: short stacking energy: -77.679 Base-Backbone interact. energy: -1.039 local terms energy: -91.869688 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -237.039357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.039357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047929 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.196 local terms energy: -93.911133 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -235.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.549294 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -75.917 Base-Backbone interact. energy: -0.090 local terms energy: -90.615299 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -11.401 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -260.237781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.237781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.263046 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.178 local terms energy: -101.108833 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -209.146910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.146910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430779 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -55.596 Base-Backbone interact. energy: -1.344 local terms energy: -75.561570 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -8.664 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -331.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.063298 (E_RNA) where: Base-Base interactions energy: -210.290 where: short stacking energy: -111.136 Base-Backbone interact. energy: -1.509 local terms energy: -119.264422 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -303.852789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.972602 (E_RNA) where: Base-Base interactions energy: -186.654 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.026 local terms energy: -117.292826 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -27.411 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -301.461727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.461727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.477087 (E_RNA) where: Base-Base interactions energy: -193.583 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.232 local terms energy: -107.661694 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -295.985349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.985349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055101 (E_RNA) where: Base-Base interactions energy: -192.267 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.897 local terms energy: -102.891475 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -281.662522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.759030 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.391 local terms energy: -104.910392 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -263.028228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.028228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.048318 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -75.515 Base-Backbone interact. energy: -1.478 local terms energy: -94.240120 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -249.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405695 (E_RNA) where: Base-Base interactions energy: -148.177 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.347 local terms energy: -100.881323 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -229.298619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.373931 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -83.909 Base-Backbone interact. energy: 0.364 local terms energy: -92.849047 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -237.061117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.061117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.233450 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.967 local terms energy: -92.158939 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -202.579482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.579482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.641755 (E_RNA) where: Base-Base interactions energy: -132.424 where: short stacking energy: -57.550 Base-Backbone interact. energy: -0.057 local terms energy: -70.161429 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -334.052243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.052243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.052243 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.223 local terms energy: -119.077437 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -316.677752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.677752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.689558 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.037 local terms energy: -109.897978 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -325.657854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.657854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743742 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.210 local terms energy: -120.206175 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -287.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.613381 (E_RNA) where: Base-Base interactions energy: -186.924 where: short stacking energy: -84.782 Base-Backbone interact. energy: -1.441 local terms energy: -99.248255 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -18.755 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -263.988378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.988378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.021580 (E_RNA) where: Base-Base interactions energy: -173.513 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.636 local terms energy: -89.873266 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -246.129760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.129760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136199 (E_RNA) where: Base-Base interactions energy: -158.761 where: short stacking energy: -81.466 Base-Backbone interact. energy: -0.188 local terms energy: -87.187198 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -255.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588176 (E_RNA) where: Base-Base interactions energy: -160.437 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.044 local terms energy: -95.107517 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -241.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.620768 (E_RNA) where: Base-Base interactions energy: -150.551 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.466 local terms energy: -90.603380 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -235.882456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.882456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.962414 (E_RNA) where: Base-Base interactions energy: -135.188 where: short stacking energy: -63.727 Base-Backbone interact. energy: -0.046 local terms energy: -100.728080 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -211.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561667 (E_RNA) where: Base-Base interactions energy: -128.317 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.267 local terms energy: -82.978546 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -314.914376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.132998 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -99.705 Base-Backbone interact. energy: 0.989 local terms energy: -111.662541 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -311.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.085818 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.385 local terms energy: -108.587529 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -312.081099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.155775 (E_RNA) where: Base-Base interactions energy: -198.186 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.421 local terms energy: -113.548665 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -286.909984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.922361 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -87.036 Base-Backbone interact. energy: -1.356 local terms energy: -101.354257 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -296.958300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.958300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.099473 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.454 local terms energy: -104.043901 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -241.506983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.632890 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.636 local terms energy: -99.307378 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -268.783584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.783584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.897114 (E_RNA) where: Base-Base interactions energy: -164.661 where: short stacking energy: -81.701 Base-Backbone interact. energy: -0.687 local terms energy: -103.549342 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -255.417047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.417047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.417047 (E_RNA) where: Base-Base interactions energy: -171.539 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.203 local terms energy: -83.674543 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -224.608676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.608676 (E_RNA) where: Base-Base interactions energy: -127.236 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.198 local terms energy: -97.174187 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -212.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.200143 (E_RNA) where: Base-Base interactions energy: -123.125 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.176 local terms energy: -88.898894 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -10.514 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -331.187198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.187198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297897 (E_RNA) where: Base-Base interactions energy: -218.256 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.031 local terms energy: -113.010235 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -25.679 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -317.692616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.692616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.692616 (E_RNA) where: Base-Base interactions energy: -208.620 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.261 local terms energy: -108.811562 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -307.221432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.221432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.292966 (E_RNA) where: Base-Base interactions energy: -201.268 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.115 local terms energy: -105.910207 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -288.595424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.595424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.595424 (E_RNA) where: Base-Base interactions energy: -181.927 where: short stacking energy: -77.786 Base-Backbone interact. energy: -2.444 local terms energy: -104.224727 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -271.000401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.000401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.045967 (E_RNA) where: Base-Base interactions energy: -166.591 where: short stacking energy: -75.347 Base-Backbone interact. energy: -0.822 local terms energy: -103.632908 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -251.352017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.352017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.405754 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -83.481 Base-Backbone interact. energy: -1.700 local terms energy: -82.431796 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -247.434985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.434985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.832286 (E_RNA) where: Base-Base interactions energy: -167.422 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.819 local terms energy: -79.591262 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -232.906093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.950696 (E_RNA) where: Base-Base interactions energy: -145.622 where: short stacking energy: -73.948 Base-Backbone interact. energy: 1.222 local terms energy: -88.550899 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -237.574175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.574175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.792990 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -71.062 Base-Backbone interact. energy: -1.229 local terms energy: -85.767146 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -222.501302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.510520 (E_RNA) where: Base-Base interactions energy: -139.925 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.322 local terms energy: -82.264117 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -336.376947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.376947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.391229 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.455 local terms energy: -112.737864 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -318.035960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.035960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.056355 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.168 local terms energy: -112.613446 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -312.529691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.529691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.739397 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.169 local terms energy: -104.239345 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -22.875 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -292.110752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.110752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.261927 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.876 local terms energy: -102.489849 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -260.952655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.959293 (E_RNA) where: Base-Base interactions energy: -173.240 where: short stacking energy: -76.634 Base-Backbone interact. energy: 2.980 local terms energy: -90.699357 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -261.986528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.986528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.092970 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.151 local terms energy: -96.785119 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -245.058648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.058648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.132004 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.358 local terms energy: -83.769232 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -242.801761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.801761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838228 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.216 local terms energy: -95.003368 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -211.673551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.673551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.687844 (E_RNA) where: Base-Base interactions energy: -128.064 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.287 local terms energy: -83.336927 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -207.910944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.910944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916377 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -55.515 Base-Backbone interact. energy: -0.608 local terms energy: -81.752534 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -321.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.106133 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -88.402 Base-Backbone interact. energy: -2.077 local terms energy: -106.359549 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -307.574047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.574047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.641773 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.080 local terms energy: -111.976289 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -308.096079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.096079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.205879 (E_RNA) where: Base-Base interactions energy: -192.006 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.308 local terms energy: -115.892198 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -290.500219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.500219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.561928 (E_RNA) where: Base-Base interactions energy: -189.414 where: short stacking energy: -92.273 Base-Backbone interact. energy: -0.395 local terms energy: -100.753251 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -264.966199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009803 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -74.889 Base-Backbone interact. energy: -1.246 local terms energy: -88.233891 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -256.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.113375 (E_RNA) where: Base-Base interactions energy: -151.783 where: short stacking energy: -86.673 Base-Backbone interact. energy: -1.616 local terms energy: -103.714446 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -260.782860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.910450 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.169 local terms energy: -105.726751 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -213.259023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.291780 (E_RNA) where: Base-Base interactions energy: -145.696 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.432 local terms energy: -67.163778 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -201.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.650996 (E_RNA) where: Base-Base interactions energy: -124.000 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.132 local terms energy: -77.519059 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -211.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.712834 (E_RNA) where: Base-Base interactions energy: -127.606 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.830 local terms energy: -83.276482 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -328.393860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.393860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.449699 (E_RNA) where: Base-Base interactions energy: -208.249 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.263 local terms energy: -119.937987 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -350.972198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053153 (E_RNA) where: Base-Base interactions energy: -243.865 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.619 local terms energy: -106.569092 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -21.820 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -290.254101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.254101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.270444 (E_RNA) where: Base-Base interactions energy: -180.155 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.291 local terms energy: -109.824211 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -287.366835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.366835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.407813 (E_RNA) where: Base-Base interactions energy: -178.325 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.292 local terms energy: -108.790522 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -284.296041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.296041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.296041 (E_RNA) where: Base-Base interactions energy: -185.362 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.192 local terms energy: -98.742521 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -258.460798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.460798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.541036 (E_RNA) where: Base-Base interactions energy: -163.722 where: short stacking energy: -72.774 Base-Backbone interact. energy: -0.242 local terms energy: -94.577230 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -256.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.549975 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.464 local terms energy: -89.149820 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -238.082262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.082262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.102211 (E_RNA) where: Base-Base interactions energy: -146.218 where: short stacking energy: -75.787 Base-Backbone interact. energy: -2.131 local terms energy: -89.753164 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -222.229916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.229916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.236246 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.052 local terms energy: -87.097265 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -203.936257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.936257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.994046 (E_RNA) where: Base-Base interactions energy: -120.447 where: short stacking energy: -52.859 Base-Backbone interact. energy: -0.657 local terms energy: -82.890336 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -321.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.636907 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.960 local terms energy: -120.271875 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -338.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891697 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.105 local terms energy: -112.490357 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -314.077251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.123275 (E_RNA) where: Base-Base interactions energy: -192.754 where: short stacking energy: -94.190 Base-Backbone interact. energy: -1.160 local terms energy: -120.209229 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -299.778434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.778434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.819953 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.265 local terms energy: -106.289112 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -281.182309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.207745 (E_RNA) where: Base-Base interactions energy: -186.657 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.328 local terms energy: -94.221847 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -257.300713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304581 (E_RNA) where: Base-Base interactions energy: -168.210 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.773 local terms energy: -88.321985 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -234.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.248700 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.181 local terms energy: -88.453903 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -228.510578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.510578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.510578 (E_RNA) where: Base-Base interactions energy: -139.266 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.588 local terms energy: -89.832620 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -230.849674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.849674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888939 (E_RNA) where: Base-Base interactions energy: -151.251 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.283 local terms energy: -79.354158 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -216.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.986538 (E_RNA) where: Base-Base interactions energy: -139.698 where: short stacking energy: -58.861 Base-Backbone interact. energy: 2.990 local terms energy: -80.277827 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -350.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900002 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -95.323 Base-Backbone interact. energy: -2.659 local terms energy: -122.527597 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -321.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.834435 (E_RNA) where: Base-Base interactions energy: -203.793 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.157 local terms energy: -117.884124 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -312.507335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.507335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.511619 (E_RNA) where: Base-Base interactions energy: -201.883 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.522 local terms energy: -110.106328 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -313.207396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.207396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.220849 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.855 local terms energy: -117.936789 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -290.027082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.027082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.114529 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.342 local terms energy: -104.018520 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -244.159873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.159873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.391885 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.618 local terms energy: -86.433520 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -256.595891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.595891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.595891 (E_RNA) where: Base-Base interactions energy: -168.443 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.499 local terms energy: -87.653296 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -251.720300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.720300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773793 (E_RNA) where: Base-Base interactions energy: -169.447 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.247 local terms energy: -82.080214 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -235.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525660 (E_RNA) where: Base-Base interactions energy: -155.519 where: short stacking energy: -61.477 Base-Backbone interact. energy: -1.425 local terms energy: -78.580783 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -239.715695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276647 (E_RNA) where: Base-Base interactions energy: -144.096 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.422 local terms energy: -95.758911 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -336.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.696158 (E_RNA) where: Base-Base interactions energy: -228.783 where: short stacking energy: -98.754 Base-Backbone interact. energy: -1.003 local terms energy: -106.910127 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -315.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.394877 (E_RNA) where: Base-Base interactions energy: -209.775 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.299 local terms energy: -105.321497 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -310.146280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.146280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.206686 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -101.085 Base-Backbone interact. energy: 1.089 local terms energy: -106.681025 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -310.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.309125 (E_RNA) where: Base-Base interactions energy: -201.257 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.385 local terms energy: -108.667723 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -296.515033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639038 (E_RNA) where: Base-Base interactions energy: -190.682 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.356 local terms energy: -105.600696 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -265.441853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497774 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.144 local terms energy: -94.974425 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -242.731197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731197 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.228 local terms energy: -83.327036 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -191.295414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.295414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699913 (E_RNA) where: Base-Base interactions energy: -120.339 where: short stacking energy: -60.420 Base-Backbone interact. energy: 0.826 local terms energy: -72.187034 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -222.572941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.701837 (E_RNA) where: Base-Base interactions energy: -135.129 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.537 local terms energy: -87.035413 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -198.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.193755 (E_RNA) where: Base-Base interactions energy: -114.921 where: short stacking energy: -63.967 Base-Backbone interact. energy: -0.276 local terms energy: -83.996775 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -346.107470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.107470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.130116 (E_RNA) where: Base-Base interactions energy: -234.931 where: short stacking energy: -106.819 Base-Backbone interact. energy: 0.213 local terms energy: -111.412597 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -297.207330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.207330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.219373 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.608 local terms energy: -108.612975 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -311.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.612289 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.725 local terms energy: -105.283474 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -19.918 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -306.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515488 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.292 local terms energy: -119.376564 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -283.664145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.830775 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -90.161 Base-Backbone interact. energy: 1.318 local terms energy: -113.832113 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -272.336519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.336519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.358110 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -92.451 Base-Backbone interact. energy: -0.450 local terms energy: -91.998130 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -247.742458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.742458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.760591 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.293 local terms energy: -87.487361 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -219.687429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.429074 (E_RNA) where: Base-Base interactions energy: -131.092 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.369 local terms energy: -88.968477 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -227.036455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.110314 (E_RNA) where: Base-Base interactions energy: -144.196 where: short stacking energy: -82.211 Base-Backbone interact. energy: 0.827 local terms energy: -83.740996 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -183.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035433 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.094 local terms energy: -74.330870 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -2.478 tors. eta vs tors. theta energy: -10.920 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -359.618017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.618017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842273 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.784 local terms energy: -113.528279 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -306.603980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.603980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.715353 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.385 local terms energy: -103.419316 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -19.743 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -303.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.598653 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -94.114 Base-Backbone interact. energy: -1.109 local terms energy: -107.807581 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -295.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.683486 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.453 local terms energy: -88.087499 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -20.992 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -283.852650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.852650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903896 (E_RNA) where: Base-Base interactions energy: -176.903 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.102 local terms energy: -106.898163 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -260.824753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.824753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872580 (E_RNA) where: Base-Base interactions energy: -166.512 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.291 local terms energy: -94.068929 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -269.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.522820 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.318 local terms energy: -103.071207 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -220.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.428613 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -54.974 Base-Backbone interact. energy: 2.757 local terms energy: -86.248484 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -218.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.688395 (E_RNA) where: Base-Base interactions energy: -132.122 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.286 local terms energy: -86.281238 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -193.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.591486 (E_RNA) where: Base-Base interactions energy: -112.883 where: short stacking energy: -53.128 Base-Backbone interact. energy: 2.000 local terms energy: -82.708613 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -346.090428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.090428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.105889 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -104.986 Base-Backbone interact. energy: -1.546 local terms energy: -108.342703 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -298.548393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.548393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.610436 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.598 local terms energy: -112.472721 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -304.576060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.653517 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.014 local terms energy: -105.664348 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -300.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.561997 (E_RNA) where: Base-Base interactions energy: -196.279 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.260 local terms energy: -104.022438 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -273.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.691951 (E_RNA) where: Base-Base interactions energy: -162.816 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.218 local terms energy: -110.658200 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -268.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905808 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.913 local terms energy: -92.250428 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -228.878101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.878101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934049 (E_RNA) where: Base-Base interactions energy: -136.367 where: short stacking energy: -74.802 Base-Backbone interact. energy: 1.292 local terms energy: -93.858642 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -251.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.193954 (E_RNA) where: Base-Base interactions energy: -145.806 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.345 local terms energy: -105.043000 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -17.924 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -230.608568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.608568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.666678 (E_RNA) where: Base-Base interactions energy: -144.038 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.235 local terms energy: -86.393193 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -211.129332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.129332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.427800 (E_RNA) where: Base-Base interactions energy: -118.990 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.020 local terms energy: -92.417164 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -338.472870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.516223 (E_RNA) where: Base-Base interactions energy: -225.355 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.145 local terms energy: -113.015901 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -307.682267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.682267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.682267 (E_RNA) where: Base-Base interactions energy: -199.222 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.042 local terms energy: -108.418219 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -311.791138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.791138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.800389 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.078 local terms energy: -105.221620 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -272.218239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.240833 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -89.060 Base-Backbone interact. energy: 1.533 local terms energy: -105.299008 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -277.439216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.513841 (E_RNA) where: Base-Base interactions energy: -169.673 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.249 local terms energy: -107.592272 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -227.418670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.418670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.635793 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.980 local terms energy: -83.098862 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -12.100 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -238.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757248 (E_RNA) where: Base-Base interactions energy: -150.811 where: short stacking energy: -69.223 Base-Backbone interact. energy: -1.508 local terms energy: -86.438529 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -245.005735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.005735 (E_RNA) where: Base-Base interactions energy: -143.244 where: short stacking energy: -69.597 Base-Backbone interact. energy: -0.936 local terms energy: -100.825000 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -245.141056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.141056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.211888 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -55.362 Base-Backbone interact. energy: -0.828 local terms energy: -96.980194 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -205.315342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.315342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988433 (E_RNA) where: Base-Base interactions energy: -123.221 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.389 local terms energy: -82.378818 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -11.926 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -353.608547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618387 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.947 local terms energy: -112.607761 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -300.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.042036 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.634 local terms energy: -118.393549 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -317.633972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.633972 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.466 local terms energy: -108.594984 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -295.180934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180934 (E_RNA) where: Base-Base interactions energy: -187.533 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.591 local terms energy: -107.057005 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -275.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010242 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.028 local terms energy: -100.802926 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -256.750402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886882 (E_RNA) where: Base-Base interactions energy: -166.882 where: short stacking energy: -78.166 Base-Backbone interact. energy: 0.128 local terms energy: -90.132740 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -11.071 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -228.826538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.826538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078558 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.261 local terms energy: -99.082148 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -224.462028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.462028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.617883 (E_RNA) where: Base-Base interactions energy: -136.270 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.294 local terms energy: -88.054160 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -14.810 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -235.989730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056263 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.256 local terms energy: -87.628679 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -222.201951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.201951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.236999 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -63.984 Base-Backbone interact. energy: 2.618 local terms energy: -79.456028 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -356.153092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.153092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.345372 (E_RNA) where: Base-Base interactions energy: -249.103 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.356 local terms energy: -106.886086 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -323.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221275 (E_RNA) where: Base-Base interactions energy: -210.128 where: short stacking energy: -100.407 Base-Backbone interact. energy: 0.080 local terms energy: -113.172397 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -296.981846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.120880 (E_RNA) where: Base-Base interactions energy: -181.083 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.007 local terms energy: -116.031346 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -291.488812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.488812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602870 (E_RNA) where: Base-Base interactions energy: -184.975 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.376 local terms energy: -106.252452 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -267.525058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.525058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.525058 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.642 local terms energy: -87.954615 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -281.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.810730 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.353 local terms energy: -92.771390 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -257.743318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.743318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864208 (E_RNA) where: Base-Base interactions energy: -162.035 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.062 local terms energy: -95.767392 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -249.743670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.907212 (E_RNA) where: Base-Base interactions energy: -154.175 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.413 local terms energy: -95.319741 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -197.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.411283 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.383 local terms energy: -73.253802 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -229.090077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.090077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.303183 (E_RNA) where: Base-Base interactions energy: -141.583 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.151 local terms energy: -87.569273 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -11.086 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -335.593037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.593037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.661907 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.149 local terms energy: -112.780102 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -357.882079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.026176 (E_RNA) where: Base-Base interactions energy: -245.101 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.491 local terms energy: -112.433985 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -24.096 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -314.512871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.765099 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.830 local terms energy: -112.749696 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -276.467909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.467909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526826 (E_RNA) where: Base-Base interactions energy: -168.454 where: short stacking energy: -94.515 Base-Backbone interact. energy: 0.679 local terms energy: -108.751428 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -263.533304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.533304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.606099 (E_RNA) where: Base-Base interactions energy: -156.744 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.042 local terms energy: -106.819779 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -262.550611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.550611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.633473 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.199 local terms energy: -95.687412 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -11.368 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -242.025211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.025211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.086028 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.429 local terms energy: -91.931410 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -236.776840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.776840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.788281 (E_RNA) where: Base-Base interactions energy: -140.492 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.326 local terms energy: -95.970017 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -219.480646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.480646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.486733 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -66.658 Base-Backbone interact. energy: 1.725 local terms energy: -89.696513 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -187.160452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.160452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.744424 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -51.083 Base-Backbone interact. energy: -0.156 local terms energy: -81.241849 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -336.728112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.866452 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.471 local terms energy: -123.003954 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -322.383257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.383257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496872 (E_RNA) where: Base-Base interactions energy: -211.792 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.122 local terms energy: -110.582507 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -316.819790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.885396 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -88.137 Base-Backbone interact. energy: -1.033 local terms energy: -100.741293 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -274.044090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.044090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068579 (E_RNA) where: Base-Base interactions energy: -168.551 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.103 local terms energy: -105.413948 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -295.456721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.456721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.807075 (E_RNA) where: Base-Base interactions energy: -186.613 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.536 local terms energy: -108.658518 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -265.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429777 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -72.086 Base-Backbone interact. energy: 0.737 local terms energy: -92.174127 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -219.672625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.672625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753503 (E_RNA) where: Base-Base interactions energy: -137.173 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.581 local terms energy: -81.999748 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -237.759056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.796136 (E_RNA) where: Base-Base interactions energy: -149.120 where: short stacking energy: -73.250 Base-Backbone interact. energy: -1.025 local terms energy: -87.651241 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -12.719 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -219.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.074681 (E_RNA) where: Base-Base interactions energy: -134.436 where: short stacking energy: -60.400 Base-Backbone interact. energy: 0.817 local terms energy: -85.456244 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -196.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.734832 (E_RNA) where: Base-Base interactions energy: -127.772 where: short stacking energy: -52.498 Base-Backbone interact. energy: -1.620 local terms energy: -67.342563 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -325.351951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.351951 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.124 local terms energy: -108.643998 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -325.841066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.004271 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.521 local terms energy: -114.387349 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -295.336530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.336530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.641675 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.775 local terms energy: -105.023136 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -270.237679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.237679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.282466 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -80.665 Base-Backbone interact. energy: -1.696 local terms energy: -113.349931 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -268.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.199518 (E_RNA) where: Base-Base interactions energy: -164.433 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.472 local terms energy: -104.294927 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.842 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -267.060845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106984 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -68.330 Base-Backbone interact. energy: -0.653 local terms energy: -95.022702 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -211.824723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.824723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.860135 (E_RNA) where: Base-Base interactions energy: -143.103 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.583 local terms energy: -68.173967 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -249.483734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.483734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.524984 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.614 local terms energy: -94.098779 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -221.388421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.388421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616585 (E_RNA) where: Base-Base interactions energy: -135.492 where: short stacking energy: -59.884 Base-Backbone interact. energy: 0.659 local terms energy: -86.784283 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -238.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.116046 (E_RNA) where: Base-Base interactions energy: -153.356 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.176 local terms energy: -85.583808 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -313.568530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.568530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.616641 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.678 local terms energy: -117.782724 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -23.838 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -323.994923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.994923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998607 (E_RNA) where: Base-Base interactions energy: -210.116 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.373 local terms energy: -113.509593 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -310.472470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499001 (E_RNA) where: Base-Base interactions energy: -210.493 where: short stacking energy: -97.067 Base-Backbone interact. energy: 0.327 local terms energy: -100.333318 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -274.279191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283191 (E_RNA) where: Base-Base interactions energy: -163.351 where: short stacking energy: -86.814 Base-Backbone interact. energy: 0.721 local terms energy: -111.653202 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -278.412157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439409 (E_RNA) where: Base-Base interactions energy: -180.374 where: short stacking energy: -90.233 Base-Backbone interact. energy: 1.090 local terms energy: -99.155065 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -282.056466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.299872 (E_RNA) where: Base-Base interactions energy: -179.771 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.122 local terms energy: -102.407242 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -22.392 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -235.091330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.091330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098951 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.344 local terms energy: -89.971104 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -252.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.559627 (E_RNA) where: Base-Base interactions energy: -167.334 where: short stacking energy: -82.055 Base-Backbone interact. energy: -0.090 local terms energy: -85.135324 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -226.940949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.940949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.011140 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.389 local terms energy: -80.286396 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -208.491695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.491695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.566862 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -60.540 Base-Backbone interact. energy: -1.343 local terms energy: -83.902698 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -334.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536799 (E_RNA) where: Base-Base interactions energy: -217.209 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.828 local terms energy: -116.500353 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -310.973446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.973446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.973446 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -94.631 Base-Backbone interact. energy: -0.109 local terms energy: -111.817918 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -320.310535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.310535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.310535 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.600 local terms energy: -103.452898 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -270.136518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.136518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.186846 (E_RNA) where: Base-Base interactions energy: -167.063 where: short stacking energy: -101.597 Base-Backbone interact. energy: 0.130 local terms energy: -103.253200 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -274.362252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.362252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.432281 (E_RNA) where: Base-Base interactions energy: -181.369 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.203 local terms energy: -92.860918 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -274.655013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.655013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.844389 (E_RNA) where: Base-Base interactions energy: -177.152 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.616 local terms energy: -97.075570 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -256.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.716507 (E_RNA) where: Base-Base interactions energy: -168.687 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.374 local terms energy: -87.655644 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -227.686809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.686809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746341 (E_RNA) where: Base-Base interactions energy: -142.637 where: short stacking energy: -73.661 Base-Backbone interact. energy: -1.143 local terms energy: -83.966535 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -229.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.713780 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -63.220 Base-Backbone interact. energy: 0.079 local terms energy: -88.028141 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -192.591264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.591264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187887 (E_RNA) where: Base-Base interactions energy: -119.041 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.300 local terms energy: -73.847000 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -327.901035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.901035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059336 (E_RNA) where: Base-Base interactions energy: -210.600 where: short stacking energy: -108.272 Base-Backbone interact. energy: -1.498 local terms energy: -115.961432 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -25.211 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -335.181878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.181878 (E_RNA) where: Base-Base interactions energy: -224.802 where: short stacking energy: -98.980 Base-Backbone interact. energy: -1.820 local terms energy: -108.559396 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -302.324295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.324295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.352519 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.100 local terms energy: -111.946353 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -304.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581077 (E_RNA) where: Base-Base interactions energy: -194.786 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.055 local terms energy: -109.740323 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -261.599031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.599031 (E_RNA) where: Base-Base interactions energy: -160.841 where: short stacking energy: -69.977 Base-Backbone interact. energy: -1.945 local terms energy: -98.813263 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -229.695840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.695840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.699371 (E_RNA) where: Base-Base interactions energy: -142.188 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.531 local terms energy: -86.979638 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -244.743198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.743198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.781861 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.468 local terms energy: -97.523936 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -251.132909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.132909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291678 (E_RNA) where: Base-Base interactions energy: -164.759 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.545 local terms energy: -85.987523 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -223.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.312990 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -68.426 Base-Backbone interact. energy: 0.125 local terms energy: -67.828377 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -211.674773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.674773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511330 (E_RNA) where: Base-Base interactions energy: -137.345 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.172 local terms energy: -77.994971 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 3.837 (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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -328.963936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.963936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040700 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -96.479 Base-Backbone interact. energy: -2.186 local terms energy: -106.593997 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -322.080255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.080255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.097838 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -91.484 Base-Backbone interact. energy: -1.171 local terms energy: -108.684088 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -302.976208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.976208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980079 (E_RNA) where: Base-Base interactions energy: -202.369 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.514 local terms energy: -100.097177 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -289.776498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843051 (E_RNA) where: Base-Base interactions energy: -185.988 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.116 local terms energy: -103.739557 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -19.654 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -262.121906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.121906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406587 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.406 local terms energy: -94.780584 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -251.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.844583 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -80.515 Base-Backbone interact. energy: -1.031 local terms energy: -92.359772 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -264.897049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.900552 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.598 local terms energy: -94.755595 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -234.663735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.663735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.668473 (E_RNA) where: Base-Base interactions energy: -150.901 where: short stacking energy: -56.539 Base-Backbone interact. energy: -1.027 local terms energy: -82.740475 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -209.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.230694 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -65.774 Base-Backbone interact. energy: 0.808 local terms energy: -93.193786 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -192.134310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.134310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.182620 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.246 local terms energy: -69.595326 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -336.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.122606 (E_RNA) where: Base-Base interactions energy: -229.566 where: short stacking energy: -107.591 Base-Backbone interact. energy: -2.345 local terms energy: -104.211995 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -335.534850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.676189 (E_RNA) where: Base-Base interactions energy: -223.149 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.311 local terms energy: -112.216280 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -299.659460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.857790 (E_RNA) where: Base-Base interactions energy: -196.540 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.165 local terms energy: -103.153236 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -288.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.539074 (E_RNA) where: Base-Base interactions energy: -188.176 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.493 local terms energy: -99.869922 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -275.753438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.753438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.964948 (E_RNA) where: Base-Base interactions energy: -173.883 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.420 local terms energy: -101.662113 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -16.945 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -274.492660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.492660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517155 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.027 local terms energy: -106.601103 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -251.081715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.081715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.122100 (E_RNA) where: Base-Base interactions energy: -154.508 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.463 local terms energy: -96.151442 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -234.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.889908 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -59.773 Base-Backbone interact. energy: -2.310 local terms energy: -88.784700 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -217.479525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.825968 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -53.484 Base-Backbone interact. energy: -0.577 local terms energy: -80.236203 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -209.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.498463 (E_RNA) where: Base-Base interactions energy: -134.776 where: short stacking energy: -72.378 Base-Backbone interact. energy: 0.998 local terms energy: -75.720565 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -339.321286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.321286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.321286 (E_RNA) where: Base-Base interactions energy: -230.137 where: short stacking energy: -103.213 Base-Backbone interact. energy: 0.685 local terms energy: -109.869227 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -316.486427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486427 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -94.207 Base-Backbone interact. energy: -0.851 local terms energy: -101.621738 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -313.362661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.362661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.362661 (E_RNA) where: Base-Base interactions energy: -211.715 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.926 local terms energy: -100.721337 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -285.411813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.425878 (E_RNA) where: Base-Base interactions energy: -182.650 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.534 local terms energy: -102.242034 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -260.699497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.699497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423659 (E_RNA) where: Base-Base interactions energy: -168.640 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.205 local terms energy: -92.578376 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -255.788903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.841943 (E_RNA) where: Base-Base interactions energy: -156.642 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.199 local terms energy: -99.001795 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -230.438756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.438756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563690 (E_RNA) where: Base-Base interactions energy: -138.194 where: short stacking energy: -70.369 Base-Backbone interact. energy: -1.447 local terms energy: -90.922690 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -9.949 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -229.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.832546 (E_RNA) where: Base-Base interactions energy: -150.560 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.969 local terms energy: -78.304379 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -211.483566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514934 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.197 local terms energy: -54.189054 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -205.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.538405 (E_RNA) where: Base-Base interactions energy: -127.167 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.578 local terms energy: -77.792934 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -328.419852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.419852 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.804 local terms energy: -106.371609 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -326.503371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.503371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.510963 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.840 local terms energy: -112.914005 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -325.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.369162 (E_RNA) where: Base-Base interactions energy: -214.362 where: short stacking energy: -104.119 Base-Backbone interact. energy: 0.448 local terms energy: -111.454958 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.399 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -292.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.417803 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.950 local terms energy: -100.922395 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -284.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.836125 (E_RNA) where: Base-Base interactions energy: -178.116 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.113 local terms energy: -106.607036 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -257.904823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030251 (E_RNA) where: Base-Base interactions energy: -149.469 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.280 local terms energy: -108.281111 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -251.925578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.967873 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.222 local terms energy: -92.679164 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -237.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.075612 (E_RNA) where: Base-Base interactions energy: -157.101 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.903 local terms energy: -79.071893 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -207.994627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.066930 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -59.700 Base-Backbone interact. energy: 1.474 local terms energy: -74.105054 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -225.560898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.560898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.560898 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.141 local terms energy: -88.481749 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -324.141810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.141810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.141810 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -108.764 Base-Backbone interact. energy: -1.988 local terms energy: -103.725135 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -322.754864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793025 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.150 local terms energy: -115.300729 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -299.482194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.482194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.497355 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -100.478 Base-Backbone interact. energy: -1.374 local terms energy: -100.397956 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -285.324381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.324381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582501 (E_RNA) where: Base-Base interactions energy: -179.987 where: short stacking energy: -79.155 Base-Backbone interact. energy: 1.024 local terms energy: -106.619138 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -13.196 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -278.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.466511 (E_RNA) where: Base-Base interactions energy: -179.129 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.199 local terms energy: -99.138329 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -265.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.611887 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -82.907 Base-Backbone interact. energy: 0.122 local terms energy: -100.480680 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -239.176983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252277 (E_RNA) where: Base-Base interactions energy: -141.487 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.100 local terms energy: -97.665440 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -228.099717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099717 (E_RNA) where: Base-Base interactions energy: -155.669 where: short stacking energy: -72.990 Base-Backbone interact. energy: 0.075 local terms energy: -72.505666 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -219.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323002 (E_RNA) where: Base-Base interactions energy: -130.085 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.185 local terms energy: -89.053976 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -213.208860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.223085 (E_RNA) where: Base-Base interactions energy: -134.187 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.553 local terms energy: -78.483348 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -339.909410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.909410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.957793 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -111.446 Base-Backbone interact. energy: 0.348 local terms energy: -120.774703 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -314.332097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.332097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356856 (E_RNA) where: Base-Base interactions energy: -205.025 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.148 local terms energy: -109.183020 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -306.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023382 (E_RNA) where: Base-Base interactions energy: -188.636 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.114 local terms energy: -117.273029 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -286.856007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972123 (E_RNA) where: Base-Base interactions energy: -192.928 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.712 local terms energy: -93.332221 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -262.800334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.800334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.922838 (E_RNA) where: Base-Base interactions energy: -166.367 where: short stacking energy: -86.779 Base-Backbone interact. energy: 0.342 local terms energy: -96.898107 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -281.154217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.154217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.321607 (E_RNA) where: Base-Base interactions energy: -167.935 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.211 local terms energy: -113.176450 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -247.410421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.410421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.755920 (E_RNA) where: Base-Base interactions energy: -146.767 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.168 local terms energy: -100.821035 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -17.744 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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -233.746739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.746739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.986651 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -72.083 Base-Backbone interact. energy: 0.142 local terms energy: -82.651231 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -11.580 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -212.030495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.030495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.225791 (E_RNA) where: Base-Base interactions energy: -118.565 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.102 local terms energy: -93.559526 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -210.739268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.739268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876412 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.296 local terms energy: -81.338311 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -322.105745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.105745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174555 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.636 local terms energy: -109.071830 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -313.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709433 (E_RNA) where: Base-Base interactions energy: -206.941 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.354 local terms energy: -106.413947 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -288.344372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.474154 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.137 local terms energy: -102.391773 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -281.685447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.685447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.786668 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -85.034 Base-Backbone interact. energy: -0.331 local terms energy: -108.327399 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -273.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588382 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.225 local terms energy: -96.885636 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -251.496825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.496825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.508910 (E_RNA) where: Base-Base interactions energy: -154.906 where: short stacking energy: -72.771 Base-Backbone interact. energy: -0.271 local terms energy: -96.331935 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -215.346148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.407024 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -61.442 Base-Backbone interact. energy: 1.013 local terms energy: -83.211208 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -225.722461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.722461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.878508 (E_RNA) where: Base-Base interactions energy: -137.385 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.029 local terms energy: -88.464449 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -19.513 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -225.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.815483 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -66.151 Base-Backbone interact. energy: 1.645 local terms energy: -81.963057 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -205.215861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.215861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808037 (E_RNA) where: Base-Base interactions energy: -129.468 where: short stacking energy: -66.487 Base-Backbone interact. energy: -1.283 local terms energy: -75.056581 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -5.663 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -349.513757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.513757 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.380 local terms energy: -121.053956 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -328.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.735063 (E_RNA) where: Base-Base interactions energy: -214.164 where: short stacking energy: -104.902 Base-Backbone interact. energy: -1.506 local terms energy: -113.065018 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -302.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.651048 (E_RNA) where: Base-Base interactions energy: -190.964 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.460 local terms energy: -111.227428 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -290.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.073104 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.286 local terms energy: -107.470129 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -19.754 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -258.343770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.343770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.387918 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.585 local terms energy: -101.529154 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -257.343026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.343026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.501734 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.444 local terms energy: -91.102027 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -227.443055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859053 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.181 local terms energy: -88.416225 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -10.806 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -271.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981014 (E_RNA) where: Base-Base interactions energy: -174.284 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.354 local terms energy: -97.343055 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -193.584265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.584265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.584265 (E_RNA) where: Base-Base interactions energy: -105.431 where: short stacking energy: -47.863 Base-Backbone interact. energy: -1.229 local terms energy: -86.924742 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -208.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.631647 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.273 local terms energy: -86.583263 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -339.018683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.018683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.114447 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -107.051 Base-Backbone interact. energy: -1.917 local terms energy: -112.727635 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -321.980429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980805 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.122 local terms energy: -110.860424 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -306.404159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.404159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.424033 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -94.262 Base-Backbone interact. energy: -0.206 local terms energy: -106.714984 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -311.467683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.467683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613588 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -93.816 Base-Backbone interact. energy: -0.249 local terms energy: -108.544374 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -254.826769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.826769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.826769 (E_RNA) where: Base-Base interactions energy: -168.864 where: short stacking energy: -72.661 Base-Backbone interact. energy: -0.244 local terms energy: -85.719162 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -247.376568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.376568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.418425 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.480 local terms energy: -91.814566 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -248.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262937 (E_RNA) where: Base-Base interactions energy: -157.728 where: short stacking energy: -66.141 Base-Backbone interact. energy: -0.159 local terms energy: -90.375883 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -217.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588220 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -61.682 Base-Backbone interact. energy: -1.835 local terms energy: -86.827377 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -188.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.171671 (E_RNA) where: Base-Base interactions energy: -121.245 where: short stacking energy: -52.212 Base-Backbone interact. energy: -2.068 local terms energy: -65.859621 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -208.051147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.051147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070476 (E_RNA) where: Base-Base interactions energy: -129.099 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.639 local terms energy: -78.332419 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -350.081047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.081047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121654 (E_RNA) where: Base-Base interactions energy: -230.451 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.140 local terms energy: -119.529884 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -307.912518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.912518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.922896 (E_RNA) where: Base-Base interactions energy: -214.004 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.439 local terms energy: -93.480517 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -296.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697632 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -84.082 Base-Backbone interact. energy: -1.093 local terms energy: -97.302903 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -301.830749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.830749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856463 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -95.866 Base-Backbone interact. energy: 0.356 local terms energy: -93.807994 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -263.064269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.064269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.201215 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.291 local terms energy: -99.891322 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -240.793640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.793640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817793 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.294 local terms energy: -91.101201 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -249.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.382128 (E_RNA) where: Base-Base interactions energy: -166.470 where: short stacking energy: -68.666 Base-Backbone interact. energy: -0.253 local terms energy: -82.658504 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -235.707277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.707277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.907090 (E_RNA) where: Base-Base interactions energy: -139.855 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.475 local terms energy: -95.577378 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -210.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578775 (E_RNA) where: Base-Base interactions energy: -135.208 where: short stacking energy: -64.318 Base-Backbone interact. energy: -1.509 local terms energy: -73.861833 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -195.095366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.095366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.432857 (E_RNA) where: Base-Base interactions energy: -117.827 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.325 local terms energy: -77.280984 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -349.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327612 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.452 local terms energy: -115.342890 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -303.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.251746 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -97.614 Base-Backbone interact. energy: 0.075 local terms energy: -105.761627 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -287.229298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.229298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.279929 (E_RNA) where: Base-Base interactions energy: -197.539 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.410 local terms energy: -89.330244 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -292.389678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.389678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.403134 (E_RNA) where: Base-Base interactions energy: -179.747 where: short stacking energy: -89.711 Base-Backbone interact. energy: -1.037 local terms energy: -111.618495 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -280.902676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.902676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.917512 (E_RNA) where: Base-Base interactions energy: -184.080 where: short stacking energy: -89.658 Base-Backbone interact. energy: -0.397 local terms energy: -96.440083 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -259.342600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.342600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347497 (E_RNA) where: Base-Base interactions energy: -163.962 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.078 local terms energy: -95.306869 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -219.380682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.380682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.422186 (E_RNA) where: Base-Base interactions energy: -131.770 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.362 local terms energy: -87.289536 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -244.747673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.747673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.773410 (E_RNA) where: Base-Base interactions energy: -160.424 where: short stacking energy: -83.887 Base-Backbone interact. energy: 0.656 local terms energy: -85.005569 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -210.576560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.576560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.597148 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.348 local terms energy: -80.844684 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828844 (E_RNA) where: Base-Base interactions energy: -129.877 where: short stacking energy: -53.494 Base-Backbone interact. energy: 0.254 local terms energy: -81.205953 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -334.107348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.107348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.145457 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -99.497 Base-Backbone interact. energy: 0.508 local terms energy: -114.606069 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -309.426422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.457709 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -100.523 Base-Backbone interact. energy: 0.111 local terms energy: -113.623174 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -305.474097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.474097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.486543 (E_RNA) where: Base-Base interactions energy: -203.512 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.335 local terms energy: -101.639708 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -280.570800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.570800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.636770 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -84.551 Base-Backbone interact. energy: -0.417 local terms energy: -105.494119 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -302.876972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.036595 (E_RNA) where: Base-Base interactions energy: -188.161 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.564 local terms energy: -114.311750 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -262.982615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.982615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.089492 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.068 local terms energy: -100.539266 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -258.315836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.315836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.320470 (E_RNA) where: Base-Base interactions energy: -165.266 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.609 local terms energy: -92.445815 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -224.394565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.394565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452555 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -70.431 Base-Backbone interact. energy: -0.128 local terms energy: -84.730609 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -257.728143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.800453 (E_RNA) where: Base-Base interactions energy: -170.274 where: short stacking energy: -71.198 Base-Backbone interact. energy: 1.034 local terms energy: -88.561254 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -207.912270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.140754 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.576 local terms energy: -82.765627 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -331.197202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.197202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218165 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.083 local terms energy: -114.255162 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -22.833 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -317.384709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.497867 (E_RNA) where: Base-Base interactions energy: -199.831 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.488 local terms energy: -117.179647 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -291.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.806249 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.397 local terms energy: -95.252080 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -294.382656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407454 (E_RNA) where: Base-Base interactions energy: -194.668 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.311 local terms energy: -99.428549 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -279.684128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.684128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.710422 (E_RNA) where: Base-Base interactions energy: -174.968 where: short stacking energy: -83.629 Base-Backbone interact. energy: 1.056 local terms energy: -105.798836 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -259.302144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.302144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.547684 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.665 local terms energy: -98.847120 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -231.963246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.963246 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.343 local terms energy: -89.107144 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -254.714218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.714218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.733929 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -71.524 Base-Backbone interact. energy: -0.448 local terms energy: -95.262398 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -222.843669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.843669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240729 (E_RNA) where: Base-Base interactions energy: -131.665 where: short stacking energy: -65.163 Base-Backbone interact. energy: 0.106 local terms energy: -91.681222 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -16.118 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -221.216869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.261008 (E_RNA) where: Base-Base interactions energy: -134.432 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.252 local terms energy: -86.576152 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -332.979003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.979003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017447 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.148 local terms energy: -113.180892 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -333.549761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.799194 (E_RNA) where: Base-Base interactions energy: -219.601 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.492 local terms energy: -113.706288 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -22.337 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -306.064897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.064897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.064897 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -92.842 Base-Backbone interact. energy: -0.183 local terms energy: -108.121841 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -294.971244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.142887 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -92.153 Base-Backbone interact. energy: 0.435 local terms energy: -105.294325 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -287.188111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.188111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.232904 (E_RNA) where: Base-Base interactions energy: -196.331 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.942 local terms energy: -89.959951 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -275.175119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.192408 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -81.039 Base-Backbone interact. energy: -1.466 local terms energy: -95.779622 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -235.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.409507 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -63.859 Base-Backbone interact. energy: -1.101 local terms energy: -88.170623 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.250000 Total energy: -234.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.136488 (E_RNA) where: Base-Base interactions energy: -146.131 where: short stacking energy: -83.670 Base-Backbone interact. energy: 1.864 local terms energy: -89.869097 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -15.535 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -249.246209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.479249 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -67.831 Base-Backbone interact. energy: 0.160 local terms energy: -86.478417 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -218.691190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.691190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.709531 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.233 local terms energy: -77.978951 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -350.159030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.159030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.165890 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -110.225 Base-Backbone interact. energy: 0.368 local terms energy: -110.031093 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -329.069476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.069476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.080585 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -109.605 Base-Backbone interact. energy: 0.417 local terms energy: -112.073868 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -315.712290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.715815 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.455 local terms energy: -90.764221 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -285.715077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.715077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.850066 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.218 local terms energy: -97.391098 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -261.061313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101481 (E_RNA) where: Base-Base interactions energy: -169.236 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.310 local terms energy: -91.555511 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -269.224910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.224910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.348136 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -82.216 Base-Backbone interact. energy: 0.026 local terms energy: -96.218692 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -17.723 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -258.697021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.697021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.757123 (E_RNA) where: Base-Base interactions energy: -168.238 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.302 local terms energy: -90.217345 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -220.733637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.733637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.733637 (E_RNA) where: Base-Base interactions energy: -127.759 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.819 local terms energy: -92.155509 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -209.756671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016412 (E_RNA) where: Base-Base interactions energy: -123.409 where: short stacking energy: -47.026 Base-Backbone interact. energy: -0.273 local terms energy: -86.334594 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -230.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.798818 (E_RNA) where: Base-Base interactions energy: -146.099 where: short stacking energy: -60.409 Base-Backbone interact. energy: 0.520 local terms energy: -85.219681 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -355.286820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.286820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.480504 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.685 local terms energy: -113.139743 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -322.220614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.220614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240120 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.265 local terms energy: -112.420881 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -316.831998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.870167 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.085 local terms energy: -104.671148 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -281.266447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.302289 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.319 local terms energy: -100.793419 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -284.434712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.434712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.436026 (E_RNA) where: Base-Base interactions energy: -184.859 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.140 local terms energy: -99.437239 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -274.055999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.084232 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.773 local terms energy: -96.625923 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -246.158821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.223250 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.472 local terms energy: -91.460536 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -227.136545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.136545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.185431 (E_RNA) where: Base-Base interactions energy: -151.522 where: short stacking energy: -79.376 Base-Backbone interact. energy: 0.133 local terms energy: -75.796707 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -204.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.542374 (E_RNA) where: Base-Base interactions energy: -122.117 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.245 local terms energy: -82.180428 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -211.694502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.749601 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.395 local terms energy: -71.253989 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -354.440918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.440918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.498653 (E_RNA) where: Base-Base interactions energy: -245.039 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.521 local terms energy: -108.938649 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -21.198 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -329.271374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.271374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407419 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.450 local terms energy: -102.679324 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -300.594598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.603531 (E_RNA) where: Base-Base interactions energy: -205.662 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.696 local terms energy: -94.245963 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -289.447156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.519844 (E_RNA) where: Base-Base interactions energy: -184.401 where: short stacking energy: -98.495 Base-Backbone interact. energy: -0.500 local terms energy: -104.619149 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -274.524613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.524613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.546784 (E_RNA) where: Base-Base interactions energy: -175.594 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.459 local terms energy: -98.494201 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -245.673076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.673076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.837211 (E_RNA) where: Base-Base interactions energy: -147.997 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.672 local terms energy: -97.167599 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -225.526696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.526696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.660114 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -72.739 Base-Backbone interact. energy: -0.918 local terms energy: -87.786701 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -237.356371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.356371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.633555 (E_RNA) where: Base-Base interactions energy: -147.378 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.344 local terms energy: -89.911661 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -16.073 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -205.106511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.106511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.106511 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.312 local terms energy: -65.172570 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -220.729732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.729732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.778270 (E_RNA) where: Base-Base interactions energy: -146.758 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.756 local terms energy: -73.264284 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -351.738801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.738801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767418 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.468 local terms energy: -102.066392 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -325.908804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.910040 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.647 local terms energy: -104.032429 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -340.770898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.770898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774620 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.687 local terms energy: -112.578619 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -288.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.189849 (E_RNA) where: Base-Base interactions energy: -185.851 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.542 local terms energy: -101.797245 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -254.989113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.989113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.350974 (E_RNA) where: Base-Base interactions energy: -146.887 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.054 local terms energy: -108.410721 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.905 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -269.708635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.708635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.719526 (E_RNA) where: Base-Base interactions energy: -173.545 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.014 local terms energy: -96.160433 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -238.392989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.392989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426103 (E_RNA) where: Base-Base interactions energy: -143.639 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.132 local terms energy: -94.656083 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -234.035030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055811 (E_RNA) where: Base-Base interactions energy: -147.320 where: short stacking energy: -69.996 Base-Backbone interact. energy: -1.056 local terms energy: -85.679371 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -216.240722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.240722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.826392 (E_RNA) where: Base-Base interactions energy: -129.392 where: short stacking energy: -65.811 Base-Backbone interact. energy: 0.803 local terms energy: -88.237343 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -14.724 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -196.926211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.926211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.020825 (E_RNA) where: Base-Base interactions energy: -113.562 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.223 local terms energy: -83.235836 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -346.404978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.404978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.404978 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.547 local terms energy: -111.036262 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -340.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.894101 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.235 local terms energy: -107.566021 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -299.101924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241188 (E_RNA) where: Base-Base interactions energy: -193.014 where: short stacking energy: -99.229 Base-Backbone interact. energy: -1.271 local terms energy: -104.956488 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -326.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463317 (E_RNA) where: Base-Base interactions energy: -215.422 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.082 local terms energy: -110.959527 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -271.754009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.814002 (E_RNA) where: Base-Base interactions energy: -161.019 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.850 local terms energy: -109.944610 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -255.184812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184812 (E_RNA) where: Base-Base interactions energy: -156.866 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.196 local terms energy: -98.122985 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -226.154650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.306464 (E_RNA) where: Base-Base interactions energy: -138.963 where: short stacking energy: -69.418 Base-Backbone interact. energy: 3.473 local terms energy: -90.816381 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -212.844451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.844451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.855443 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -62.861 Base-Backbone interact. energy: -0.266 local terms energy: -94.723914 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -222.417499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.417499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.563747 (E_RNA) where: Base-Base interactions energy: -133.928 where: short stacking energy: -70.299 Base-Backbone interact. energy: 1.952 local terms energy: -90.587942 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -220.777879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.955811 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.488 local terms energy: -79.276154 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -8.502 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -343.253799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.253799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297656 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.244 local terms energy: -105.488280 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -341.335614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.335614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.508832 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.415 local terms energy: -106.627895 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -21.490 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -304.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.365055 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.664 local terms energy: -116.854108 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -283.784452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.798737 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.466 local terms energy: -97.582786 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -271.145406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.145406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277500 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.647 local terms energy: -85.604311 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -270.605679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.605679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.619223 (E_RNA) where: Base-Base interactions energy: -171.099 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.067 local terms energy: -99.453297 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -219.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.942044 (E_RNA) where: Base-Base interactions energy: -147.306 where: short stacking energy: -81.758 Base-Backbone interact. energy: 0.092 local terms energy: -72.728382 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -242.678147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.678147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.853975 (E_RNA) where: Base-Base interactions energy: -150.954 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.254 local terms energy: -91.646532 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -16.694 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -214.326416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.044687 (E_RNA) where: Base-Base interactions energy: -131.175 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.190 local terms energy: -83.680132 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -221.130592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284043 (E_RNA) where: Base-Base interactions energy: -138.592 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.188 local terms energy: -82.504408 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -342.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156708 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.826 local terms energy: -106.101457 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -330.211361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.211361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.221827 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.457 local terms energy: -104.465613 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -304.185624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.632022 (E_RNA) where: Base-Base interactions energy: -192.779 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.069 local terms energy: -111.784547 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -300.183161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.183161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.187753 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.532 local terms energy: -106.730422 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -279.887898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.887898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066963 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.799 local terms energy: -103.796653 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -271.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.377204 (E_RNA) where: Base-Base interactions energy: -158.283 where: short stacking energy: -92.549 Base-Backbone interact. energy: -1.278 local terms energy: -111.816395 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -253.820029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.820029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.834484 (E_RNA) where: Base-Base interactions energy: -170.910 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.013 local terms energy: -82.911236 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -218.022520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.022520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516647 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.028 local terms energy: -84.212997 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -209.879126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.879126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.033342 (E_RNA) where: Base-Base interactions energy: -124.042 where: short stacking energy: -55.752 Base-Backbone interact. energy: -0.617 local terms energy: -85.373758 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -187.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.328887 (E_RNA) where: Base-Base interactions energy: -99.510 where: short stacking energy: -54.613 Base-Backbone interact. energy: -1.098 local terms energy: -86.721267 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -334.849852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.849852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.849852 (E_RNA) where: Base-Base interactions energy: -239.841 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.524 local terms energy: -94.484714 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -346.626569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.626569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.706894 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -107.310 Base-Backbone interact. energy: -1.197 local terms energy: -118.201268 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -304.061280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.061280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.061280 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.258 local terms energy: -103.429722 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -293.486356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494507 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.265 local terms energy: -115.639782 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -287.076191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.076191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.102948 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.284 local terms energy: -110.609498 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -255.405411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.405411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.405411 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -79.004 Base-Backbone interact. energy: 0.066 local terms energy: -96.556662 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -257.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.504441 (E_RNA) where: Base-Base interactions energy: -165.313 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.432 local terms energy: -91.759750 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.250000 Total energy: -239.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410566 (E_RNA) where: Base-Base interactions energy: -148.886 where: short stacking energy: -69.606 Base-Backbone interact. energy: -1.237 local terms energy: -89.287681 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -217.480484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.480484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.676297 (E_RNA) where: Base-Base interactions energy: -129.644 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.202 local terms energy: -87.830508 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -8.092 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -211.540059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.589653 (E_RNA) where: Base-Base interactions energy: -124.118 where: short stacking energy: -60.975 Base-Backbone interact. energy: 1.198 local terms energy: -88.669437 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -363.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747767 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -109.975 Base-Backbone interact. energy: 0.770 local terms energy: -114.828174 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -21.143 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -334.952906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.952906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122200 (E_RNA) where: Base-Base interactions energy: -225.133 where: short stacking energy: -90.866 Base-Backbone interact. energy: -1.510 local terms energy: -108.479010 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -306.528368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.528368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.755371 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.160 local terms energy: -111.063348 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -284.907740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.907740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046933 (E_RNA) where: Base-Base interactions energy: -185.480 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.418 local terms energy: -99.148924 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -310.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.358140 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.124 local terms energy: -111.555965 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -272.471062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.471062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.506936 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.698 local terms energy: -103.649168 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -265.785028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.830964 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -80.529 Base-Backbone interact. energy: -1.133 local terms energy: -85.958293 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -232.979623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.979623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017222 (E_RNA) where: Base-Base interactions energy: -138.352 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.113 local terms energy: -94.553128 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -222.346265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403514 (E_RNA) where: Base-Base interactions energy: -148.780 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.224 local terms energy: -73.399788 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -201.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.636806 (E_RNA) where: Base-Base interactions energy: -119.334 where: short stacking energy: -53.156 Base-Backbone interact. energy: -0.560 local terms energy: -81.742982 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -354.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548673 (E_RNA) where: Base-Base interactions energy: -243.301 where: short stacking energy: -120.853 Base-Backbone interact. energy: 0.277 local terms energy: -111.524970 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -328.010945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010945 (E_RNA) where: Base-Base interactions energy: -225.996 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.734 local terms energy: -101.280729 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -292.589732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.589732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617243 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.209 local terms energy: -106.015341 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -302.935847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974539 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -91.928 Base-Backbone interact. energy: 3.125 local terms energy: -101.467515 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -277.574175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.574175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779196 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -77.609 Base-Backbone interact. energy: 3.494 local terms energy: -90.198405 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -272.135662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252634 (E_RNA) where: Base-Base interactions energy: -186.025 where: short stacking energy: -84.879 Base-Backbone interact. energy: 0.182 local terms energy: -86.409982 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -257.965948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.184633 (E_RNA) where: Base-Base interactions energy: -162.980 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.091 local terms energy: -95.113520 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -18.474 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -237.368347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.368347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.393182 (E_RNA) where: Base-Base interactions energy: -153.944 where: short stacking energy: -81.651 Base-Backbone interact. energy: 0.236 local terms energy: -83.685932 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -206.673799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.673799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.855555 (E_RNA) where: Base-Base interactions energy: -128.548 where: short stacking energy: -67.616 Base-Backbone interact. energy: 0.007 local terms energy: -78.314238 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -216.030365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.030365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.204631 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.475 local terms energy: -83.928046 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -351.100857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100857 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.299 local terms energy: -107.905555 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -353.491259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.491259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.497420 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -118.207 Base-Backbone interact. energy: -2.288 local terms energy: -116.497374 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -310.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.523176 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.628 local terms energy: -107.820450 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -292.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.589646 (E_RNA) where: Base-Base interactions energy: -189.444 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.100 local terms energy: -103.045955 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -279.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372709 (E_RNA) where: Base-Base interactions energy: -185.341 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.633 local terms energy: -93.399201 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -262.139954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.139954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.607486 (E_RNA) where: Base-Base interactions energy: -170.486 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.660 local terms energy: -91.461473 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -20.555 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -272.310277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.333411 (E_RNA) where: Base-Base interactions energy: -179.542 where: short stacking energy: -88.435 Base-Backbone interact. energy: -0.599 local terms energy: -92.192777 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -238.113220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.113220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.329100 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -78.261 Base-Backbone interact. energy: 0.295 local terms energy: -92.105094 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -226.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.694403 (E_RNA) where: Base-Base interactions energy: -142.302 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.119 local terms energy: -84.273189 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -202.968439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.968439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.113618 (E_RNA) where: Base-Base interactions energy: -121.216 where: short stacking energy: -60.866 Base-Backbone interact. energy: 0.371 local terms energy: -82.267942 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -339.363400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.363400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.363400 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -95.146 Base-Backbone interact. energy: 0.090 local terms energy: -105.322885 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -339.863301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.939354 (E_RNA) where: Base-Base interactions energy: -230.020 where: short stacking energy: -99.360 Base-Backbone interact. energy: -1.807 local terms energy: -108.112854 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.093 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -304.822255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.822255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822255 (E_RNA) where: Base-Base interactions energy: -190.817 where: short stacking energy: -90.104 Base-Backbone interact. energy: 0.640 local terms energy: -114.645317 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -291.294856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.294856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.307248 (E_RNA) where: Base-Base interactions energy: -184.909 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.565 local terms energy: -105.832723 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -266.085867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.085867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207585 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.880 local terms energy: -98.146370 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -15.138 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -284.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529710 (E_RNA) where: Base-Base interactions energy: -177.287 where: short stacking energy: -90.443 Base-Backbone interact. energy: 1.066 local terms energy: -108.308870 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -274.065499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.065499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.086673 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -87.324 Base-Backbone interact. energy: -1.341 local terms energy: -96.360013 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -237.725143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.931774 (E_RNA) where: Base-Base interactions energy: -148.099 where: short stacking energy: -63.043 Base-Backbone interact. energy: -1.807 local terms energy: -88.025363 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -10.585 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -204.650436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.650436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991557 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -60.091 Base-Backbone interact. energy: 0.877 local terms energy: -72.097348 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -210.839006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919149 (E_RNA) where: Base-Base interactions energy: -126.522 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.171 local terms energy: -87.226065 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -359.012959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057252 (E_RNA) where: Base-Base interactions energy: -248.246 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.909 local terms energy: -109.902818 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -348.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.425448 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -114.578 Base-Backbone interact. energy: -1.650 local terms energy: -119.710279 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -309.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.121761 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.255 local terms energy: -111.460248 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -294.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.633730 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.209 local terms energy: -110.363151 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -276.421331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.421331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.421331 (E_RNA) where: Base-Base interactions energy: -172.830 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.670 local terms energy: -102.921849 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -261.340265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.340265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.389822 (E_RNA) where: Base-Base interactions energy: -162.143 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.027 local terms energy: -99.219678 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -249.900951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.900951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.910544 (E_RNA) where: Base-Base interactions energy: -156.809 where: short stacking energy: -67.511 Base-Backbone interact. energy: 0.533 local terms energy: -93.634248 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -248.366098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.412498 (E_RNA) where: Base-Base interactions energy: -161.130 where: short stacking energy: -68.804 Base-Backbone interact. energy: -1.171 local terms energy: -86.112141 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -211.110063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.301464 (E_RNA) where: Base-Base interactions energy: -127.600 where: short stacking energy: -60.805 Base-Backbone interact. energy: 0.932 local terms energy: -84.632908 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -12.863 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: 348 Temperature: 1.350000 Total energy: -213.426957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.426957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532897 (E_RNA) where: Base-Base interactions energy: -128.306 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.283 local terms energy: -84.944210 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -350.559461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572469 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -91.133 Base-Backbone interact. energy: -1.095 local terms energy: -99.031352 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -361.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945289 (E_RNA) where: Base-Base interactions energy: -245.843 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.840 local terms energy: -115.262084 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -294.540961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.540961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.703175 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.155 local terms energy: -104.349601 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -316.770859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.770859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.836085 (E_RNA) where: Base-Base interactions energy: -216.375 where: short stacking energy: -97.443 Base-Backbone interact. energy: 0.235 local terms energy: -100.696510 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -290.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594936 (E_RNA) where: Base-Base interactions energy: -198.253 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.959 local terms energy: -91.383013 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -254.710519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.735944 (E_RNA) where: Base-Base interactions energy: -156.795 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.113 local terms energy: -97.828735 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -241.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076088 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.223 local terms energy: -86.918429 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -10.733 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -247.718112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.718112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.776107 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -72.640 Base-Backbone interact. energy: -1.957 local terms energy: -89.683156 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -230.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.387529 (E_RNA) where: Base-Base interactions energy: -147.638 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.267 local terms energy: -82.482600 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -183.652332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.652332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.713275 (E_RNA) where: Base-Base interactions energy: -111.100 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.180 local terms energy: -72.433562 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -354.875115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.012324 (E_RNA) where: Base-Base interactions energy: -240.659 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.263 local terms energy: -114.090074 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -27.805 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -340.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.010637 (E_RNA) where: Base-Base interactions energy: -237.206 where: short stacking energy: -94.231 Base-Backbone interact. energy: -1.000 local terms energy: -102.804689 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -18.011 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -312.982437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991990 (E_RNA) where: Base-Base interactions energy: -201.305 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.328 local terms energy: -111.359165 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -311.607292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.607292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720543 (E_RNA) where: Base-Base interactions energy: -201.774 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.138 local terms energy: -109.808868 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -27.471 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -301.641992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.641992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.670875 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -92.940 Base-Backbone interact. energy: -1.013 local terms energy: -90.902986 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -254.916563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.916563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.964514 (E_RNA) where: Base-Base interactions energy: -150.367 where: short stacking energy: -71.482 Base-Backbone interact. energy: -1.050 local terms energy: -103.547408 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -255.035835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.035835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.102419 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -71.269 Base-Backbone interact. energy: -1.751 local terms energy: -94.921216 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -247.873874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.873874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.982358 (E_RNA) where: Base-Base interactions energy: -157.471 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.486 local terms energy: -90.025696 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -208.402003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.402003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573512 (E_RNA) where: Base-Base interactions energy: -133.700 where: short stacking energy: -63.245 Base-Backbone interact. energy: -1.027 local terms energy: -73.845750 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -198.729343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.729343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.292140 (E_RNA) where: Base-Base interactions energy: -109.561 where: short stacking energy: -53.628 Base-Backbone interact. energy: -0.279 local terms energy: -89.452744 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -7.691 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -363.976290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.976290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004173 (E_RNA) where: Base-Base interactions energy: -242.154 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.738 local terms energy: -121.111714 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -341.974675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.974675 (E_RNA) where: Base-Base interactions energy: -235.728 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.637 local terms energy: -105.609840 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -328.291587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.291587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.298843 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -83.894 Base-Backbone interact. energy: 0.265 local terms energy: -101.898544 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -317.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.380112 (E_RNA) where: Base-Base interactions energy: -209.599 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.325 local terms energy: -107.456147 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -276.222393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.222393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.272906 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.493 local terms energy: -110.238663 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -230.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204019 (E_RNA) where: Base-Base interactions energy: -137.701 where: short stacking energy: -62.866 Base-Backbone interact. energy: 1.084 local terms energy: -94.587421 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -236.029477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.029477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.073324 (E_RNA) where: Base-Base interactions energy: -146.431 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.270 local terms energy: -89.371966 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -241.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.165369 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.161 local terms energy: -108.070214 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -22.411 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -210.209625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.209625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.249046 (E_RNA) where: Base-Base interactions energy: -119.571 where: short stacking energy: -66.174 Base-Backbone interact. energy: -0.504 local terms energy: -90.174475 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -212.868623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.868623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.956608 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -54.575 Base-Backbone interact. energy: 0.108 local terms energy: -72.870500 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -367.806456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819353 (E_RNA) where: Base-Base interactions energy: -242.063 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.307 local terms energy: -125.449479 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -338.262255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299221 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -100.430 Base-Backbone interact. energy: -1.156 local terms energy: -112.294237 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -332.870634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.870634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.941291 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.282 local terms energy: -102.369330 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -278.772215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.772215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.795318 (E_RNA) where: Base-Base interactions energy: -186.703 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.246 local terms energy: -91.846679 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -256.351185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.351185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386381 (E_RNA) where: Base-Base interactions energy: -162.038 where: short stacking energy: -67.186 Base-Backbone interact. energy: -0.950 local terms energy: -93.398362 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -255.917055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.955467 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.333 local terms energy: -109.440074 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -15.310 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -255.685108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.685108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.685905 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.164 local terms energy: -97.655235 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -220.509017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.510138 (E_RNA) where: Base-Base interactions energy: -141.183 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.221 local terms energy: -79.106866 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -233.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.964954 (E_RNA) where: Base-Base interactions energy: -143.955 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.158 local terms energy: -89.851898 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -232.988065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.988065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.079577 (E_RNA) where: Base-Base interactions energy: -148.743 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.328 local terms energy: -84.008536 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -7.685 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -356.204173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214813 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.095 local terms energy: -130.204475 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -321.343465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.343465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.495643 (E_RNA) where: Base-Base interactions energy: -204.313 where: short stacking energy: -91.667 Base-Backbone interact. energy: -1.926 local terms energy: -115.256514 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -329.648361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.648361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.865448 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.382 local terms energy: -100.203643 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -298.136682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383743 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.107 local terms energy: -98.578483 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -256.963542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.963542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453105 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.415 local terms energy: -97.855221 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 1.490 (S_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: 353 Temperature: 1.150000 Total energy: -272.616549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.899773 (E_RNA) where: Base-Base interactions energy: -165.353 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.149 local terms energy: -107.398059 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -223.181193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.181193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.782218 (E_RNA) where: Base-Base interactions energy: -131.137 where: short stacking energy: -67.947 Base-Backbone interact. energy: 0.888 local terms energy: -93.533228 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -234.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722989 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -74.805 Base-Backbone interact. energy: 0.273 local terms energy: -85.386213 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -239.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.062071 (E_RNA) where: Base-Base interactions energy: -139.093 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.018 local terms energy: -99.950902 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -224.926916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.926916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.939229 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.222 local terms energy: -83.009395 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -362.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.663841 (E_RNA) where: Base-Base interactions energy: -237.516 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.318 local terms energy: -124.830267 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -317.948971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.948971 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.976 local terms energy: -107.556790 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -300.240969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.240969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.263676 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.053 local terms energy: -106.953779 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -324.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521732 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.433 local terms energy: -103.490706 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -269.210030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.307290 (E_RNA) where: Base-Base interactions energy: -172.330 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.586 local terms energy: -97.563076 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -257.742177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.742177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065173 (E_RNA) where: Base-Base interactions energy: -164.583 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.334 local terms energy: -95.148427 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -11.330 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -220.954238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.957903 (E_RNA) where: Base-Base interactions energy: -144.592 where: short stacking energy: -62.844 Base-Backbone interact. energy: 0.933 local terms energy: -77.298708 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -222.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392045 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.153 local terms energy: -86.019989 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -14.492 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -235.391777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.391777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451296 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -73.928 Base-Backbone interact. energy: -0.101 local terms energy: -92.746062 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -221.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.984825 (E_RNA) where: Base-Base interactions energy: -135.355 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.197 local terms energy: -86.433423 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -352.588558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.697690 (E_RNA) where: Base-Base interactions energy: -234.856 where: short stacking energy: -123.440 Base-Backbone interact. energy: 0.359 local terms energy: -118.200642 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -319.044542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.044542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117159 (E_RNA) where: Base-Base interactions energy: -210.713 where: short stacking energy: -97.474 Base-Backbone interact. energy: -0.127 local terms energy: -108.277615 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -283.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.917979 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -94.830 Base-Backbone interact. energy: 1.570 local terms energy: -104.184711 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -303.338122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.338122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.346086 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.040 local terms energy: -106.495105 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -291.144986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.144986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144986 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.483 local terms energy: -87.160344 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -231.829742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.829742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.935864 (E_RNA) where: Base-Base interactions energy: -152.318 where: short stacking energy: -68.382 Base-Backbone interact. energy: 1.057 local terms energy: -80.674873 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -264.477816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.477816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.534409 (E_RNA) where: Base-Base interactions energy: -165.616 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.821 local terms energy: -100.097456 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -233.520636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.520636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.579894 (E_RNA) where: Base-Base interactions energy: -137.392 where: short stacking energy: -65.892 Base-Backbone interact. energy: -1.568 local terms energy: -94.620005 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -231.813350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974139 (E_RNA) where: Base-Base interactions energy: -140.490 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.163 local terms energy: -91.321522 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -210.178013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.190570 (E_RNA) where: Base-Base interactions energy: -131.270 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.390 local terms energy: -78.530251 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -369.268373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.268373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.268373 (E_RNA) where: Base-Base interactions energy: -237.997 where: short stacking energy: -129.719 Base-Backbone interact. energy: -1.635 local terms energy: -129.636544 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -320.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.404745 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.292 local terms energy: -109.123912 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -310.326872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.326872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.386639 (E_RNA) where: Base-Base interactions energy: -195.847 where: short stacking energy: -102.331 Base-Backbone interact. energy: 0.048 local terms energy: -114.588521 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -275.750737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.154634 (E_RNA) where: Base-Base interactions energy: -169.577 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.406 local terms energy: -106.171480 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -289.998793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.998793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.074502 (E_RNA) where: Base-Base interactions energy: -185.112 where: short stacking energy: -85.029 Base-Backbone interact. energy: 0.623 local terms energy: -105.585551 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -232.477294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.504696 (E_RNA) where: Base-Base interactions energy: -142.620 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.941 local terms energy: -88.943697 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -257.994152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.994152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.994152 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -82.559 Base-Backbone interact. energy: -0.218 local terms energy: -102.822756 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.250000 Total energy: -218.103108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.103108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.110152 (E_RNA) where: Base-Base interactions energy: -127.880 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.189 local terms energy: -91.041131 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -242.755409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.755409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860755 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -63.361 Base-Backbone interact. energy: -1.636 local terms energy: -91.468721 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -234.867665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074945 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.771 local terms energy: -78.625508 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -367.653569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.768444 (E_RNA) where: Base-Base interactions energy: -249.377 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.347 local terms energy: -118.044416 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -309.549643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.549643 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.519 local terms energy: -110.567567 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -312.436053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.470942 (E_RNA) where: Base-Base interactions energy: -208.817 where: short stacking energy: -97.438 Base-Backbone interact. energy: -0.400 local terms energy: -103.254227 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -286.398766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.398766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429600 (E_RNA) where: Base-Base interactions energy: -182.945 where: short stacking energy: -95.679 Base-Backbone interact. energy: -1.205 local terms energy: -102.279922 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -287.181645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.181645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.257310 (E_RNA) where: Base-Base interactions energy: -184.670 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.278 local terms energy: -102.309715 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -271.315042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.315042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462263 (E_RNA) where: Base-Base interactions energy: -167.607 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.199 local terms energy: -103.656109 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -255.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066266 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.950 local terms energy: -80.259621 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -252.956357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.956357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.021125 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.275 local terms energy: -75.014438 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -212.372066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.372066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466978 (E_RNA) where: Base-Base interactions energy: -127.249 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.690 local terms energy: -84.528645 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -205.155455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.155455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319909 (E_RNA) where: Base-Base interactions energy: -125.293 where: short stacking energy: -67.233 Base-Backbone interact. energy: 2.573 local terms energy: -82.599366 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -370.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.288173 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.621 local terms energy: -120.006959 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -34.982 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: 358 Temperature: 0.950000 Total energy: -298.152962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.152962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.284199 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.828 local terms energy: -108.666623 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -306.413903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.413903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439023 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -90.628 Base-Backbone interact. energy: -0.205 local terms energy: -107.640266 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -267.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603184 (E_RNA) where: Base-Base interactions energy: -168.455 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.637 local terms energy: -98.511427 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -285.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927696 (E_RNA) where: Base-Base interactions energy: -186.285 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.836 local terms energy: -98.805981 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -265.495946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.736883 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.081 local terms energy: -96.483915 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -265.947863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.947863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072770 (E_RNA) where: Base-Base interactions energy: -164.757 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.538 local terms energy: -100.778181 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -13.538 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -230.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054811 (E_RNA) where: Base-Base interactions energy: -136.800 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.850 local terms energy: -92.405571 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -214.645606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.701658 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -70.046 Base-Backbone interact. energy: -1.031 local terms energy: -79.891304 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -184.934311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.934311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.046665 (E_RNA) where: Base-Base interactions energy: -110.120 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.259 local terms energy: -74.667010 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -365.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300316 (E_RNA) where: Base-Base interactions energy: -240.937 where: short stacking energy: -112.156 Base-Backbone interact. energy: -1.165 local terms energy: -123.198702 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -317.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.296900 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.779 local terms energy: -109.384173 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -299.700426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.838880 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.106 local terms energy: -105.755202 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -310.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.023120 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.449 local terms energy: -109.391097 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -270.574536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574536 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -84.714 Base-Backbone interact. energy: 0.019 local terms energy: -100.282397 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -268.275301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.275301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.282007 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.134 local terms energy: -93.519849 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -233.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.033599 (E_RNA) where: Base-Base interactions energy: -141.971 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.416 local terms energy: -91.646723 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -244.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.935782 (E_RNA) where: Base-Base interactions energy: -165.850 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.583 local terms energy: -78.502873 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.874 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -206.370232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.370232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.094362 (E_RNA) where: Base-Base interactions energy: -116.215 where: short stacking energy: -68.422 Base-Backbone interact. energy: 0.066 local terms energy: -90.945531 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -196.670322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.670322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.757899 (E_RNA) where: Base-Base interactions energy: -123.015 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.689 local terms energy: -73.053907 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -357.174123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.222094 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -113.070 Base-Backbone interact. energy: -1.899 local terms energy: -119.747111 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -32.024 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -331.189949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250792 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.128 local terms energy: -120.744505 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -308.145262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.211101 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -84.450 Base-Backbone interact. energy: -1.275 local terms energy: -113.709990 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -297.167320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.167320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.176231 (E_RNA) where: Base-Base interactions energy: -182.925 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.611 local terms energy: -113.640277 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -287.687705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.787258 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.656 local terms energy: -108.490390 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -24.461 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -271.919127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.919127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.919127 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.717 local terms energy: -102.397989 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -259.534640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536829 (E_RNA) where: Base-Base interactions energy: -160.734 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.006 local terms energy: -98.796525 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -220.493450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.668069 (E_RNA) where: Base-Base interactions energy: -121.240 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.452 local terms energy: -98.975597 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -213.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.743216 (E_RNA) where: Base-Base interactions energy: -137.764 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.474 local terms energy: -75.505259 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -3.468 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -205.519645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.519645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.737350 (E_RNA) where: Base-Base interactions energy: -105.818 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.102 local terms energy: -99.816937 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -366.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597232 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.482 local terms energy: -121.578682 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -331.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099559 (E_RNA) where: Base-Base interactions energy: -230.925 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.267 local terms energy: -100.907284 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -317.796081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.796081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801717 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.929 local terms energy: -119.261684 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -281.255723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.589227 (E_RNA) where: Base-Base interactions energy: -170.550 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.759 local terms energy: -110.280543 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -289.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645715 (E_RNA) where: Base-Base interactions energy: -184.819 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.781 local terms energy: -104.045325 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -271.326491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.326491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.357114 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.570 local terms energy: -93.868442 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -271.699042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.822833 (E_RNA) where: Base-Base interactions energy: -173.127 where: short stacking energy: -84.537 Base-Backbone interact. energy: 2.181 local terms energy: -100.876757 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -243.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.781282 (E_RNA) where: Base-Base interactions energy: -156.473 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.078 local terms energy: -87.230501 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -199.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.203248 (E_RNA) where: Base-Base interactions energy: -120.933 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.529 local terms energy: -78.741875 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -202.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.988083 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -55.712 Base-Backbone interact. energy: -1.879 local terms energy: -87.759234 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -360.329701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.329701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.486449 (E_RNA) where: Base-Base interactions energy: -241.958 where: short stacking energy: -114.705 Base-Backbone interact. energy: -1.348 local terms energy: -117.179692 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -324.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.371921 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.667 local terms energy: -109.331025 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -330.459744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.459744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.459744 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -105.372 Base-Backbone interact. energy: -1.651 local terms energy: -101.794550 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -304.939432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.127487 (E_RNA) where: Base-Base interactions energy: -203.016 where: short stacking energy: -108.895 Base-Backbone interact. energy: 0.662 local terms energy: -102.774073 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -276.376590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.376590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452397 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.652 local terms energy: -103.826120 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -272.021993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.021993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.070852 (E_RNA) where: Base-Base interactions energy: -171.998 where: short stacking energy: -91.310 Base-Backbone interact. energy: -0.151 local terms energy: -99.922417 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -223.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048382 (E_RNA) where: Base-Base interactions energy: -130.069 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.927 local terms energy: -92.051667 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -250.732276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.732276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.760986 (E_RNA) where: Base-Base interactions energy: -163.807 where: short stacking energy: -65.384 Base-Backbone interact. energy: -0.858 local terms energy: -86.096336 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -222.070239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.070239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094467 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.264 local terms energy: -87.077681 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -186.283972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.283972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.350669 (E_RNA) where: Base-Base interactions energy: -116.746 where: short stacking energy: -52.444 Base-Backbone interact. energy: 0.115 local terms energy: -69.719460 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -358.758912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758912 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -124.935 Base-Backbone interact. energy: -1.132 local terms energy: -118.154938 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -328.841517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847932 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.812 local terms energy: -110.459343 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -300.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013727 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.689 local terms energy: -103.058291 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -267.097046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.136098 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.114 local terms energy: -99.983150 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -301.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.258688 (E_RNA) where: Base-Base interactions energy: -189.596 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.010 local terms energy: -111.652330 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -264.875939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.875939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.875939 (E_RNA) where: Base-Base interactions energy: -160.799 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.310 local terms energy: -103.766704 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -254.333066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.333066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.367013 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.079 local terms energy: -88.504033 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -227.552739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.552739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.589530 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.605 local terms energy: -88.601098 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -5.684 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -221.910835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.910835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.368871 (E_RNA) where: Base-Base interactions energy: -125.546 where: short stacking energy: -75.323 Base-Backbone interact. energy: 0.081 local terms energy: -96.903898 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -21.149 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -213.400256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.400256 (E_RNA) where: Base-Base interactions energy: -131.312 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.058 local terms energy: -82.029735 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -359.697462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.697462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.697462 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.947 local terms energy: -120.016360 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -344.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578199 (E_RNA) where: Base-Base interactions energy: -226.587 where: short stacking energy: -124.926 Base-Backbone interact. energy: -1.130 local terms energy: -116.861111 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -299.490413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.490413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.631298 (E_RNA) where: Base-Base interactions energy: -197.138 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.289 local terms energy: -102.204777 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -281.454974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.454974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.455537 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.327 local terms energy: -105.943312 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -266.373178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.376861 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.112 local terms energy: -103.744051 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -277.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044292 (E_RNA) where: Base-Base interactions energy: -179.321 where: short stacking energy: -86.729 Base-Backbone interact. energy: 1.234 local terms energy: -98.957257 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -248.519770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.519770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.063045 (E_RNA) where: Base-Base interactions energy: -149.637 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.136 local terms energy: -99.290311 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -238.047462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.047462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.202161 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.147 local terms energy: -86.093076 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -7.526 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -220.443608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.443608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.533859 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -63.309 Base-Backbone interact. energy: 0.411 local terms energy: -80.451342 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -204.595786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.595786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.625432 (E_RNA) where: Base-Base interactions energy: -115.805 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.358 local terms energy: -88.462676 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -355.718441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.718441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.718792 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -107.126 Base-Backbone interact. energy: 0.837 local terms energy: -116.229993 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -361.777853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777853 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.348 local terms energy: -122.687529 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -287.752604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.752604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.886341 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.732 local terms energy: -101.259664 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -286.817390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.817390 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.170 local terms energy: -102.927432 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -276.943498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.943498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.949887 (E_RNA) where: Base-Base interactions energy: -174.009 where: short stacking energy: -72.423 Base-Backbone interact. energy: 0.146 local terms energy: -103.086949 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -264.353479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.353479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418471 (E_RNA) where: Base-Base interactions energy: -167.468 where: short stacking energy: -85.042 Base-Backbone interact. energy: 0.981 local terms energy: -97.932068 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -265.288879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.387980 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.310 local terms energy: -105.538078 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -236.723769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.723769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883534 (E_RNA) where: Base-Base interactions energy: -143.230 where: short stacking energy: -75.897 Base-Backbone interact. energy: -1.141 local terms energy: -92.512970 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -238.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.348432 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -63.180 Base-Backbone interact. energy: -0.320 local terms energy: -85.695185 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -210.504702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.504702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.514696 (E_RNA) where: Base-Base interactions energy: -134.377 where: short stacking energy: -62.604 Base-Backbone interact. energy: -0.577 local terms energy: -75.560498 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -359.802588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.952824 (E_RNA) where: Base-Base interactions energy: -237.153 where: short stacking energy: -123.229 Base-Backbone interact. energy: -0.608 local terms energy: -122.192279 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -357.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008219 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -112.859 Base-Backbone interact. energy: -1.377 local terms energy: -113.663680 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -303.644924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.644924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.644924 (E_RNA) where: Base-Base interactions energy: -192.607 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.694 local terms energy: -110.344502 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -295.633775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.633775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.643145 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.066 local terms energy: -96.217625 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -271.741197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.741197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.279262 (E_RNA) where: Base-Base interactions energy: -181.123 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.591 local terms energy: -90.565755 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -269.916896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.916896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.962672 (E_RNA) where: Base-Base interactions energy: -174.691 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.613 local terms energy: -94.659032 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -258.040928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040928 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.344 local terms energy: -96.808073 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.250000 Total energy: -234.507313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643284 (E_RNA) where: Base-Base interactions energy: -136.955 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.697 local terms energy: -96.991443 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -233.681437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.681437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.172997 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.565 local terms energy: -87.554849 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -16.105 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -236.985271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992158 (E_RNA) where: Base-Base interactions energy: -152.127 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.522 local terms energy: -84.342898 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -352.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.819879 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -105.485 Base-Backbone interact. energy: -1.629 local terms energy: -104.548510 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -353.148531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.148531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.170238 (E_RNA) where: Base-Base interactions energy: -238.027 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.377 local terms energy: -114.765886 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -308.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.250474 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -98.812 Base-Backbone interact. energy: -1.319 local terms energy: -111.176748 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -286.359788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.359788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.405658 (E_RNA) where: Base-Base interactions energy: -171.984 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.290 local terms energy: -114.131138 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -265.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.845389 (E_RNA) where: Base-Base interactions energy: -168.479 where: short stacking energy: -84.744 Base-Backbone interact. energy: -1.196 local terms energy: -96.170636 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -249.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.240069 (E_RNA) where: Base-Base interactions energy: -162.760 where: short stacking energy: -74.450 Base-Backbone interact. energy: -1.615 local terms energy: -84.865044 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -244.377788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.377788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403809 (E_RNA) where: Base-Base interactions energy: -161.185 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.651 local terms energy: -82.568197 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -238.999487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.999487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064163 (E_RNA) where: Base-Base interactions energy: -152.134 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.606 local terms energy: -86.323740 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -223.056977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.085861 (E_RNA) where: Base-Base interactions energy: -133.994 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.593 local terms energy: -88.498562 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -226.311276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.311276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.331713 (E_RNA) where: Base-Base interactions energy: -136.491 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.426 local terms energy: -89.414699 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -359.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.014047 (E_RNA) where: Base-Base interactions energy: -239.283 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.393 local terms energy: -121.124208 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -32.013 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -339.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.324079 (E_RNA) where: Base-Base interactions energy: -223.602 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.677 local terms energy: -115.045189 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -309.966347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.162962 (E_RNA) where: Base-Base interactions energy: -205.570 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.706 local terms energy: -103.887076 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -273.808488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.825669 (E_RNA) where: Base-Base interactions energy: -180.372 where: short stacking energy: -84.761 Base-Backbone interact. energy: 0.031 local terms energy: -93.484833 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -282.381237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.381237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.381237 (E_RNA) where: Base-Base interactions energy: -176.522 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.609 local terms energy: -105.250085 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -233.644328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.644328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854391 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -75.239 Base-Backbone interact. energy: 0.497 local terms energy: -82.741620 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -11.422 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -225.310737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.310737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.078345 (E_RNA) where: Base-Base interactions energy: -130.684 where: short stacking energy: -87.449 Base-Backbone interact. energy: -0.087 local terms energy: -95.307287 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -226.617956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.617956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878671 (E_RNA) where: Base-Base interactions energy: -137.539 where: short stacking energy: -70.599 Base-Backbone interact. energy: -1.460 local terms energy: -87.879743 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -213.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.338489 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.686 local terms energy: -90.958427 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -204.622177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.464029 (E_RNA) where: Base-Base interactions energy: -113.664 where: short stacking energy: -64.883 Base-Backbone interact. energy: -1.578 local terms energy: -90.222251 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -13.115 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -363.118375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.186709 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.421 local terms energy: -105.782727 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -28.474 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -324.245652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.257797 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.622 local terms energy: -113.509885 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -297.385062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.385062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.557853 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.572 local terms energy: -105.533349 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -272.468998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.504185 (E_RNA) where: Base-Base interactions energy: -174.799 where: short stacking energy: -80.884 Base-Backbone interact. energy: 2.243 local terms energy: -99.948123 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -283.760571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.760571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.911307 (E_RNA) where: Base-Base interactions energy: -181.495 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.439 local terms energy: -101.976855 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -254.891029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.891029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.191607 (E_RNA) where: Base-Base interactions energy: -154.010 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.362 local terms energy: -100.819174 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -241.500351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.500351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.024763 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.262 local terms energy: -88.593786 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -233.604329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.604329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.604329 (E_RNA) where: Base-Base interactions energy: -140.128 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.703 local terms energy: -92.773186 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -220.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304232 (E_RNA) where: Base-Base interactions energy: -136.209 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.147 local terms energy: -83.947634 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -210.913153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.920456 (E_RNA) where: Base-Base interactions energy: -120.197 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.758 local terms energy: -90.965641 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -14.390 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -343.246991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.246991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.393490 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.209 local terms energy: -109.974635 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -359.724548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.784057 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -115.850 Base-Backbone interact. energy: 0.536 local terms energy: -118.521618 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -304.170130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.227689 (E_RNA) where: Base-Base interactions energy: -194.307 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.446 local terms energy: -109.475152 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -294.622196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787376 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.297 local terms energy: -97.633905 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -20.436 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: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -273.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851060 (E_RNA) where: Base-Base interactions energy: -174.938 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.409 local terms energy: -98.504514 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -274.901051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.901051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931676 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.253 local terms energy: -95.492087 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -260.310906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.310906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.606974 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.380 local terms energy: -103.137540 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -219.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.511591 (E_RNA) where: Base-Base interactions energy: -139.867 where: short stacking energy: -68.200 Base-Backbone interact. energy: -0.489 local terms energy: -79.156084 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -195.101946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.101946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.273009 (E_RNA) where: Base-Base interactions energy: -122.171 where: short stacking energy: -60.303 Base-Backbone interact. energy: 0.252 local terms energy: -73.353834 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -211.085196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.116665 (E_RNA) where: Base-Base interactions energy: -130.827 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.070 local terms energy: -80.219579 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -346.913655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.913655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.913655 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.836 local terms energy: -112.756677 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -332.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263833 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.166 local terms energy: -108.689274 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -297.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.301944 (E_RNA) where: Base-Base interactions energy: -195.552 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.626 local terms energy: -101.124026 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -282.450306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.450306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.514533 (E_RNA) where: Base-Base interactions energy: -193.358 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.930 local terms energy: -88.226179 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -275.355662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.355662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379596 (E_RNA) where: Base-Base interactions energy: -172.805 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.530 local terms energy: -102.043977 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -271.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.344924 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -84.018 Base-Backbone interact. energy: -0.489 local terms energy: -94.088160 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -231.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.792610 (E_RNA) where: Base-Base interactions energy: -130.433 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.443 local terms energy: -100.916975 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.250000 Total energy: -222.868825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.903262 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -75.125 Base-Backbone interact. energy: 0.980 local terms energy: -85.459212 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -187.480653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.480653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.688318 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -49.866 Base-Backbone interact. energy: 0.828 local terms energy: -88.165631 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -195.226770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.252367 (E_RNA) where: Base-Base interactions energy: -124.404 where: short stacking energy: -51.474 Base-Backbone interact. energy: 1.726 local terms energy: -72.574147 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -362.580782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.580782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.580782 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -113.516 Base-Backbone interact. energy: -0.355 local terms energy: -120.247519 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -332.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853868 (E_RNA) where: Base-Base interactions energy: -229.817 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.920 local terms energy: -102.117379 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -290.696466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.696466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756541 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.551 local terms energy: -103.313469 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -273.431429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.431429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.770764 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.135 local terms energy: -104.405103 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -273.844629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.856443 (E_RNA) where: Base-Base interactions energy: -164.127 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.020 local terms energy: -109.708995 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -264.819926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.819926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.932257 (E_RNA) where: Base-Base interactions energy: -174.961 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.478 local terms energy: -89.493640 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -236.222897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.222897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.380422 (E_RNA) where: Base-Base interactions energy: -152.705 where: short stacking energy: -67.351 Base-Backbone interact. energy: -1.529 local terms energy: -82.146515 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -248.605660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.605660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.625605 (E_RNA) where: Base-Base interactions energy: -164.291 where: short stacking energy: -76.541 Base-Backbone interact. energy: 1.436 local terms energy: -85.770562 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -217.820387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.839902 (E_RNA) where: Base-Base interactions energy: -143.122 where: short stacking energy: -55.625 Base-Backbone interact. energy: -0.851 local terms energy: -73.866820 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -193.536723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.628150 (E_RNA) where: Base-Base interactions energy: -113.425 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.164 local terms energy: -80.038734 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -367.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.178088 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -113.061 Base-Backbone interact. energy: -1.265 local terms energy: -123.489484 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -328.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.361768 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -102.261 Base-Backbone interact. energy: 1.052 local terms energy: -102.058809 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -307.366496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.366496 (E_RNA) where: Base-Base interactions energy: -200.475 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.509 local terms energy: -106.382276 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -289.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.530637 (E_RNA) where: Base-Base interactions energy: -176.433 where: short stacking energy: -95.980 Base-Backbone interact. energy: -1.464 local terms energy: -111.634542 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -18.261 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -297.044774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.044774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.073641 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.110 local terms energy: -108.931806 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -277.550192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.819872 (E_RNA) where: Base-Base interactions energy: -183.497 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.339 local terms energy: -93.983529 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -263.603439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.603439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696014 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.058 local terms energy: -103.279504 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -248.651895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.651895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.864424 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.961 local terms energy: -89.022257 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -225.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.399773 (E_RNA) where: Base-Base interactions energy: -141.867 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.531 local terms energy: -83.001928 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -192.680217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.077747 (E_RNA) where: Base-Base interactions energy: -119.310 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.156 local terms energy: -73.611812 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -6.133 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -358.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.678420 (E_RNA) where: Base-Base interactions energy: -241.530 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.631 local terms energy: -116.517788 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -353.836597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872026 (E_RNA) where: Base-Base interactions energy: -242.762 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.754 local terms energy: -110.356139 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -301.998218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.998218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523915 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.394 local terms energy: -111.013837 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -263.932237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.932237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942250 (E_RNA) where: Base-Base interactions energy: -159.483 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.164 local terms energy: -104.294692 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -256.243042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.243042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.243042 (E_RNA) where: Base-Base interactions energy: -164.900 where: short stacking energy: -69.998 Base-Backbone interact. energy: 2.134 local terms energy: -93.477051 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -267.669606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.685002 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.307 local terms energy: -103.823058 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -240.617551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.617551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.864924 (E_RNA) where: Base-Base interactions energy: -140.233 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.765 local terms energy: -99.867183 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -240.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.983680 (E_RNA) where: Base-Base interactions energy: -143.911 where: short stacking energy: -74.000 Base-Backbone interact. energy: 1.023 local terms energy: -98.095099 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -210.294326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.294326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.364493 (E_RNA) where: Base-Base interactions energy: -129.879 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.410 local terms energy: -80.075553 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -209.668009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.686173 (E_RNA) where: Base-Base interactions energy: -129.184 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.225 local terms energy: -80.276919 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -366.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.056127 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.900 local terms energy: -115.011848 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -321.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.020756 (E_RNA) where: Base-Base interactions energy: -207.726 where: short stacking energy: -107.909 Base-Backbone interact. energy: 0.261 local terms energy: -114.555103 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -350.213792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.449500 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.404 local terms energy: -104.305985 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -301.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739287 (E_RNA) where: Base-Base interactions energy: -204.975 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.249 local terms energy: -96.515640 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -237.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866028 (E_RNA) where: Base-Base interactions energy: -138.743 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.399 local terms energy: -98.724311 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -243.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.218436 (E_RNA) where: Base-Base interactions energy: -147.991 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.169 local terms energy: -95.058309 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -251.617401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.617401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.856209 (E_RNA) where: Base-Base interactions energy: -162.899 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.255 local terms energy: -88.702000 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -228.506823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.506823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.703515 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.116 local terms energy: -80.604084 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -9.951 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -219.035132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.035132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.249131 (E_RNA) where: Base-Base interactions energy: -132.901 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.261 local terms energy: -86.086881 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -200.282506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.282506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.501582 (E_RNA) where: Base-Base interactions energy: -119.587 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.784 local terms energy: -82.130356 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -7.198 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -378.957601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.957601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.957601 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -120.433 Base-Backbone interact. energy: -1.079 local terms energy: -128.333427 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -325.386955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.437405 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -113.104 Base-Backbone interact. energy: 0.265 local terms energy: -111.558603 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -27.746 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: 376 Temperature: 1.000000 Total energy: -352.703767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.703767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.761662 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.422 local terms energy: -114.525545 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -294.241965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.241965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.370502 (E_RNA) where: Base-Base interactions energy: -188.275 where: short stacking energy: -81.530 Base-Backbone interact. energy: -1.470 local terms energy: -104.625081 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -249.409640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.409640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.432373 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.161 local terms energy: -105.098477 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -258.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493803 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -80.198 Base-Backbone interact. energy: 0.251 local terms energy: -105.480177 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -244.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.502525 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -86.663 Base-Backbone interact. energy: 2.900 local terms energy: -88.526330 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -236.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368968 (E_RNA) where: Base-Base interactions energy: -147.100 where: short stacking energy: -77.854 Base-Backbone interact. energy: -1.097 local terms energy: -88.171677 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -209.265178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.265178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.315361 (E_RNA) where: Base-Base interactions energy: -137.618 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.430 local terms energy: -71.268272 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -228.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.959681 (E_RNA) where: Base-Base interactions energy: -142.757 where: short stacking energy: -63.494 Base-Backbone interact. energy: 0.397 local terms energy: -86.599661 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -355.776214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.776214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776214 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.211 local terms energy: -123.125198 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -347.426276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.426276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426276 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.493 local terms energy: -113.107730 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -307.481670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.481670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.481670 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.308 local terms energy: -103.257485 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -288.861305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.861305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.891951 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -85.066 Base-Backbone interact. energy: 0.437 local terms energy: -90.967932 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -274.857518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.857518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.934189 (E_RNA) where: Base-Base interactions energy: -175.819 where: short stacking energy: -83.036 Base-Backbone interact. energy: 0.533 local terms energy: -99.648557 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -274.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.718813 (E_RNA) where: Base-Base interactions energy: -176.168 where: short stacking energy: -89.802 Base-Backbone interact. energy: 3.106 local terms energy: -101.656789 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -256.942873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.942873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.185301 (E_RNA) where: Base-Base interactions energy: -164.895 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.323 local terms energy: -91.967825 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -240.252644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.252644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.299076 (E_RNA) where: Base-Base interactions energy: -154.900 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.037 local terms energy: -85.362356 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -219.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.834929 (E_RNA) where: Base-Base interactions energy: -142.179 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.518 local terms energy: -77.137739 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -189.011766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.011766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061527 (E_RNA) where: Base-Base interactions energy: -113.223 where: short stacking energy: -46.796 Base-Backbone interact. energy: -1.185 local terms energy: -74.653206 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -358.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030031 (E_RNA) where: Base-Base interactions energy: -238.269 where: short stacking energy: -107.028 Base-Backbone interact. energy: -1.604 local terms energy: -119.157339 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -343.605415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.605415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.605415 (E_RNA) where: Base-Base interactions energy: -221.961 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.129 local terms energy: -121.515396 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -286.983615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.983615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.983615 (E_RNA) where: Base-Base interactions energy: -184.391 where: short stacking energy: -85.924 Base-Backbone interact. energy: -1.362 local terms energy: -101.230757 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -298.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.650149 (E_RNA) where: Base-Base interactions energy: -189.910 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.099 local terms energy: -108.641615 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -274.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.136042 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -78.908 Base-Backbone interact. energy: -1.135 local terms energy: -102.121752 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -280.366536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.366536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.370689 (E_RNA) where: Base-Base interactions energy: -172.893 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.138 local terms energy: -107.339841 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -251.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.851193 (E_RNA) where: Base-Base interactions energy: -158.146 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.032 local terms energy: -93.673248 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -244.045766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.045766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.066486 (E_RNA) where: Base-Base interactions energy: -148.464 where: short stacking energy: -80.366 Base-Backbone interact. energy: 0.045 local terms energy: -95.647321 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -232.878747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.878747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900444 (E_RNA) where: Base-Base interactions energy: -125.911 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.121 local terms energy: -106.868132 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -199.665966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.665966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.789443 (E_RNA) where: Base-Base interactions energy: -120.848 where: short stacking energy: -64.783 Base-Backbone interact. energy: 0.604 local terms energy: -79.545391 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -8.138 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -356.512844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.512844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.512844 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -102.592 Base-Backbone interact. energy: -1.031 local terms energy: -110.680473 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -337.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.211221 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -108.684 Base-Backbone interact. energy: -1.028 local terms energy: -122.673790 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -290.343570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.343570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.394812 (E_RNA) where: Base-Base interactions energy: -188.016 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.123 local terms energy: -102.256374 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -287.790295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.090835 (E_RNA) where: Base-Base interactions energy: -183.576 where: short stacking energy: -85.614 Base-Backbone interact. energy: -1.095 local terms energy: -103.418970 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -274.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593801 (E_RNA) where: Base-Base interactions energy: -177.897 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.463 local terms energy: -96.234190 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.453 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -262.132365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.132365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.189339 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -76.970 Base-Backbone interact. energy: -0.157 local terms energy: -93.311684 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -270.819484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.819484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.838739 (E_RNA) where: Base-Base interactions energy: -177.399 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.293 local terms energy: -93.146637 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -262.737984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.932759 (E_RNA) where: Base-Base interactions energy: -161.092 where: short stacking energy: -86.459 Base-Backbone interact. energy: 1.122 local terms energy: -102.962834 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -213.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.673918 (E_RNA) where: Base-Base interactions energy: -133.347 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.181 local terms energy: -80.145946 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -232.532914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.532914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.747801 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -60.577 Base-Backbone interact. energy: -0.636 local terms energy: -87.502514 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -372.176919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176919 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.702 local terms energy: -108.772615 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -330.921474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921474 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.163 local terms energy: -106.158184 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -314.389617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.389617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.390472 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.141 local terms energy: -108.560677 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -291.017497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.184242 (E_RNA) where: Base-Base interactions energy: -191.812 where: short stacking energy: -96.060 Base-Backbone interact. energy: -2.502 local terms energy: -96.869672 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -298.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581200 (E_RNA) where: Base-Base interactions energy: -192.807 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.290 local terms energy: -105.483958 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -265.216569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.216569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.326243 (E_RNA) where: Base-Base interactions energy: -168.191 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.393 local terms energy: -96.742509 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -249.553048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.766663 (E_RNA) where: Base-Base interactions energy: -165.447 where: short stacking energy: -79.250 Base-Backbone interact. energy: -1.336 local terms energy: -82.982868 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -250.266849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.266849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.339141 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.182 local terms energy: -90.110366 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -260.597900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.597900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.686659 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.177 local terms energy: -107.706273 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -220.506013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.506013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.670736 (E_RNA) where: Base-Base interactions energy: -134.834 where: short stacking energy: -72.913 Base-Backbone interact. energy: 0.159 local terms energy: -85.996595 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -371.819886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.853257 (E_RNA) where: Base-Base interactions energy: -254.291 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.465 local terms energy: -117.097828 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -348.319049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.319049 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -123.059 Base-Backbone interact. energy: 0.200 local terms energy: -118.733994 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -303.578200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.661550 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.142 local terms energy: -106.844145 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -287.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.040257 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -78.278 Base-Backbone interact. energy: 1.199 local terms energy: -106.299282 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -274.551239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603583 (E_RNA) where: Base-Base interactions energy: -177.546 where: short stacking energy: -75.715 Base-Backbone interact. energy: 0.647 local terms energy: -97.704724 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -239.055792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.055792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.181521 (E_RNA) where: Base-Base interactions energy: -139.708 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.378 local terms energy: -99.095515 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -260.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.612993 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -76.117 Base-Backbone interact. energy: -0.245 local terms energy: -89.353933 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -244.888375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.888375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.893409 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.255 local terms energy: -96.016468 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -227.951024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.951024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.029778 (E_RNA) where: Base-Base interactions energy: -132.920 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.151 local terms energy: -94.958697 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -208.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.693594 (E_RNA) where: Base-Base interactions energy: -129.666 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.278 local terms energy: -78.748705 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -359.721691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.721691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.721691 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.912 local terms energy: -117.701403 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -331.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.255949 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -110.876 Base-Backbone interact. energy: -1.087 local terms energy: -108.860838 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -302.712151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.712151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.712151 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.111 local terms energy: -115.415849 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -302.348877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.348877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.382437 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.347 local terms energy: -108.413028 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -262.136608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.198488 (E_RNA) where: Base-Base interactions energy: -178.648 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.862 local terms energy: -82.688434 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -249.283036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.283036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.299948 (E_RNA) where: Base-Base interactions energy: -158.496 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.118 local terms energy: -90.685510 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -254.665190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.665190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.680066 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.019 local terms energy: -104.746406 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -211.272139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.272139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.335870 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.141 local terms energy: -86.425852 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -219.527042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.527042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.749766 (E_RNA) where: Base-Base interactions energy: -138.810 where: short stacking energy: -64.966 Base-Backbone interact. energy: -1.264 local terms energy: -79.676436 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -210.426396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.426396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.474642 (E_RNA) where: Base-Base interactions energy: -129.385 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.072 local terms energy: -81.017936 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -340.230454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.230454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254691 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.359 local terms energy: -105.115914 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -333.218410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278081 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.902 local terms energy: -115.144031 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -301.055542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.055542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292897 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.301 local terms energy: -99.547433 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -279.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.312433 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.143 local terms energy: -100.975573 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -249.751870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.751870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.848225 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -70.472 Base-Backbone interact. energy: -0.482 local terms energy: -90.522657 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -282.051738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.051738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.403148 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.975 local terms energy: -104.817585 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -249.141388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.141388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.182545 (E_RNA) where: Base-Base interactions energy: -140.398 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.284 local terms energy: -108.500639 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -240.970662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.970662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.970662 (E_RNA) where: Base-Base interactions energy: -155.138 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.007 local terms energy: -85.825948 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -221.241272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.241272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.596895 (E_RNA) where: Base-Base interactions energy: -139.172 where: short stacking energy: -82.033 Base-Backbone interact. energy: 0.059 local terms energy: -82.483616 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -194.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.050262 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.727 local terms energy: -82.814662 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -363.393646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.393646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.407075 (E_RNA) where: Base-Base interactions energy: -247.793 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.198 local terms energy: -115.416154 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -319.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.279984 (E_RNA) where: Base-Base interactions energy: -200.054 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.335 local terms energy: -118.890448 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -287.790256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.790256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.979212 (E_RNA) where: Base-Base interactions energy: -187.703 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.388 local terms energy: -99.888392 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -306.358928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.358928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.358928 (E_RNA) where: Base-Base interactions energy: -195.418 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.298 local terms energy: -110.642535 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -267.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.352246 (E_RNA) where: Base-Base interactions energy: -165.503 where: short stacking energy: -85.782 Base-Backbone interact. energy: 0.324 local terms energy: -102.173380 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -252.624260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.624260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.680522 (E_RNA) where: Base-Base interactions energy: -172.889 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.832 local terms energy: -78.959332 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -275.158559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.158559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168019 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.235 local terms energy: -103.337657 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -215.351781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.389179 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.525 local terms energy: -91.082113 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -8.075 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -215.773091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.773091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.094315 (E_RNA) where: Base-Base interactions energy: -128.110 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.860 local terms energy: -87.124318 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -13.059 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -213.380665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.429290 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -55.358 Base-Backbone interact. energy: 2.505 local terms energy: -81.297978 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -370.640868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813841 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.566 local terms energy: -118.821329 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -25.709 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: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -312.641081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.641081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.715408 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -109.295 Base-Backbone interact. energy: -1.758 local terms energy: -123.353730 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -311.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465134 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.925 local terms energy: -112.203818 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -27.122 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -306.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976822 (E_RNA) where: Base-Base interactions energy: -203.487 where: short stacking energy: -91.566 Base-Backbone interact. energy: -1.008 local terms energy: -102.481705 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -271.226038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.226038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.399760 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.042 local terms energy: -109.354772 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -269.351615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.351615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.450094 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.324 local terms energy: -92.868282 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -279.114529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.152504 (E_RNA) where: Base-Base interactions energy: -175.760 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.708 local terms energy: -102.684424 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -214.690589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.690589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.720052 (E_RNA) where: Base-Base interactions energy: -139.891 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.949 local terms energy: -73.880619 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -218.994372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.994372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.998180 (E_RNA) where: Base-Base interactions energy: -127.142 where: short stacking energy: -52.733 Base-Backbone interact. energy: 1.243 local terms energy: -93.099228 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -204.662986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.662986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972431 (E_RNA) where: Base-Base interactions energy: -114.654 where: short stacking energy: -53.043 Base-Backbone interact. energy: -0.677 local terms energy: -89.641444 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -361.762540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.762540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.766063 (E_RNA) where: Base-Base interactions energy: -255.162 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.924 local terms energy: -105.679917 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -291.911613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.914572 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.552 local terms energy: -116.778401 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -324.522627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554173 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.947 local terms energy: -102.858290 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -312.689702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.689702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.712962 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.100 local terms energy: -113.684369 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -276.998747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.998747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.014335 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -83.240 Base-Backbone interact. energy: -0.833 local terms energy: -104.063110 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -273.033278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276583 (E_RNA) where: Base-Base interactions energy: -163.141 where: short stacking energy: -93.945 Base-Backbone interact. energy: -0.438 local terms energy: -109.697265 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -30.222 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -255.081835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.081835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.142666 (E_RNA) where: Base-Base interactions energy: -156.721 where: short stacking energy: -71.878 Base-Backbone interact. energy: 2.790 local terms energy: -101.211091 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -230.495475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.495475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.508812 (E_RNA) where: Base-Base interactions energy: -138.151 where: short stacking energy: -70.859 Base-Backbone interact. energy: 2.668 local terms energy: -95.025426 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -209.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.252185 (E_RNA) where: Base-Base interactions energy: -118.062 where: short stacking energy: -63.598 Base-Backbone interact. energy: -1.027 local terms energy: -91.163219 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -10.566 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -210.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.937342 (E_RNA) where: Base-Base interactions energy: -134.003 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.308 local terms energy: -76.626663 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -346.732091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746433 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.772 local terms energy: -112.985415 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -359.060708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212081 (E_RNA) where: Base-Base interactions energy: -236.494 where: short stacking energy: -122.451 Base-Backbone interact. energy: -2.151 local terms energy: -120.566487 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -299.066289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.141644 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.520 local terms energy: -102.820047 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -293.426468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.437320 (E_RNA) where: Base-Base interactions energy: -182.752 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.584 local terms energy: -110.101294 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -290.707875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.707875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.911472 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.325 local terms energy: -107.986143 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -273.560604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.560604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660154 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.329 local terms energy: -107.310282 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -24.558 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: 387 Temperature: 1.200000 Total energy: -273.987747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.031285 (E_RNA) where: Base-Base interactions energy: -169.132 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.077 local terms energy: -104.822586 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -251.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.299775 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.698 local terms energy: -87.864152 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -219.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.641654 (E_RNA) where: Base-Base interactions energy: -126.936 where: short stacking energy: -71.965 Base-Backbone interact. energy: 0.367 local terms energy: -93.072829 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -14.510 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -206.098564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.213167 (E_RNA) where: Base-Base interactions energy: -127.662 where: short stacking energy: -49.026 Base-Backbone interact. energy: 0.471 local terms energy: -79.022300 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -374.379524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426756 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -111.564 Base-Backbone interact. energy: -1.621 local terms energy: -126.631904 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -345.982786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.084031 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.206 local terms energy: -104.124830 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -297.714484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.781345 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.727 local terms energy: -95.950370 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -21.065 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -293.171088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.171088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195013 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -104.138 Base-Backbone interact. energy: 0.708 local terms energy: -95.863284 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -292.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.915470 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -90.242 Base-Backbone interact. energy: 0.199 local terms energy: -115.634382 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -276.798784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.798784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972816 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.458 local terms energy: -96.638504 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -242.661867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.661867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.845761 (E_RNA) where: Base-Base interactions energy: -157.990 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.532 local terms energy: -84.324083 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -237.175588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.175588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.590286 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.271 local terms energy: -89.056818 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -12.648 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -224.674990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689624 (E_RNA) where: Base-Base interactions energy: -137.055 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.332 local terms energy: -87.301857 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -212.557842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.749384 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.390 local terms energy: -72.523158 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -374.891552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913643 (E_RNA) where: Base-Base interactions energy: -249.207 where: short stacking energy: -122.445 Base-Backbone interact. energy: 0.066 local terms energy: -125.772857 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -333.781663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.781663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.878051 (E_RNA) where: Base-Base interactions energy: -226.348 where: short stacking energy: -89.790 Base-Backbone interact. energy: -1.624 local terms energy: -105.906687 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -312.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.910788 (E_RNA) where: Base-Base interactions energy: -195.515 where: short stacking energy: -95.123 Base-Backbone interact. energy: -1.996 local terms energy: -115.400266 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -293.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.434620 (E_RNA) where: Base-Base interactions energy: -184.981 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.310 local terms energy: -108.143626 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -268.169231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212311 (E_RNA) where: Base-Base interactions energy: -170.641 where: short stacking energy: -82.785 Base-Backbone interact. energy: -2.184 local terms energy: -95.387315 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -285.077839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.167473 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.277 local terms energy: -108.484889 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -248.324584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465056 (E_RNA) where: Base-Base interactions energy: -155.125 where: short stacking energy: -84.330 Base-Backbone interact. energy: 0.644 local terms energy: -93.984702 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -229.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246858 (E_RNA) where: Base-Base interactions energy: -141.128 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.240 local terms energy: -87.879371 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -231.043913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.043913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159112 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.922 local terms energy: -80.995096 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -2.042 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -207.956460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.020253 (E_RNA) where: Base-Base interactions energy: -137.175 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.004 local terms energy: -70.841222 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -390.941807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.941807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147516 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -123.912 Base-Backbone interact. energy: -1.956 local terms energy: -129.158063 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -348.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945108 (E_RNA) where: Base-Base interactions energy: -229.923 where: short stacking energy: -93.412 Base-Backbone interact. energy: -1.086 local terms energy: -117.936003 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -314.752633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.752633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.752633 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.633 local terms energy: -113.214880 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -300.469007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.469007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.469007 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.085 local terms energy: -108.438678 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -270.518810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.518810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.699066 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.357 local terms energy: -104.943605 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -21.043 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -269.916534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.916534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.929559 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -82.096 Base-Backbone interact. energy: -0.377 local terms energy: -95.755657 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -251.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.428778 (E_RNA) where: Base-Base interactions energy: -152.494 where: short stacking energy: -80.103 Base-Backbone interact. energy: -0.154 local terms energy: -98.780836 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -216.095719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.095719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.153886 (E_RNA) where: Base-Base interactions energy: -126.073 where: short stacking energy: -66.054 Base-Backbone interact. energy: 0.354 local terms energy: -90.434634 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -212.465955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.465955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.502682 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -56.140 Base-Backbone interact. energy: 0.663 local terms energy: -78.448469 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -194.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730435 (E_RNA) where: Base-Base interactions energy: -119.500 where: short stacking energy: -67.786 Base-Backbone interact. energy: 1.523 local terms energy: -76.753982 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -390.276193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276193 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -118.717 Base-Backbone interact. energy: -1.979 local terms energy: -119.136832 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -301.233341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.233341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.359216 (E_RNA) where: Base-Base interactions energy: -195.676 where: short stacking energy: -87.903 Base-Backbone interact. energy: 1.039 local terms energy: -106.721692 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -345.275180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.275180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.275180 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.742 local terms energy: -117.768266 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -270.143157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308597 (E_RNA) where: Base-Base interactions energy: -165.755 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.261 local terms energy: -104.292988 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -18.553 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -274.695131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.695131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734023 (E_RNA) where: Base-Base interactions energy: -172.533 where: short stacking energy: -89.018 Base-Backbone interact. energy: 1.078 local terms energy: -103.278818 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -281.194454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.194454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.307370 (E_RNA) where: Base-Base interactions energy: -179.373 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.154 local terms energy: -101.780453 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -19.253 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -262.159731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.159731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.194987 (E_RNA) where: Base-Base interactions energy: -168.997 where: short stacking energy: -73.995 Base-Backbone interact. energy: -1.738 local terms energy: -91.460092 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -219.745705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.745705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.008262 (E_RNA) where: Base-Base interactions energy: -120.649 where: short stacking energy: -75.352 Base-Backbone interact. energy: 1.974 local terms energy: -101.333454 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -209.056379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.056379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.206150 (E_RNA) where: Base-Base interactions energy: -116.988 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.259 local terms energy: -91.959280 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -210.458641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.458641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459896 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -59.662 Base-Backbone interact. energy: 1.027 local terms energy: -65.156817 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -375.237891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.251205 (E_RNA) where: Base-Base interactions energy: -246.363 where: short stacking energy: -116.549 Base-Backbone interact. energy: -1.717 local terms energy: -127.170652 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -313.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.052659 (E_RNA) where: Base-Base interactions energy: -208.092 where: short stacking energy: -108.688 Base-Backbone interact. energy: 0.877 local terms energy: -105.837673 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -346.460092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.460092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.492046 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -96.212 Base-Backbone interact. energy: -2.131 local terms energy: -104.609278 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -281.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.690238 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.101 local terms energy: -105.618307 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -279.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.919080 (E_RNA) where: Base-Base interactions energy: -178.430 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.179 local terms energy: -101.310487 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -270.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325821 (E_RNA) where: Base-Base interactions energy: -171.649 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.170 local terms energy: -98.506490 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -249.290428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.290428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.600543 (E_RNA) where: Base-Base interactions energy: -161.454 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.217 local terms energy: -88.929507 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -229.693884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.792211 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.243 local terms energy: -88.809654 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -235.272031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.272031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.661121 (E_RNA) where: Base-Base interactions energy: -137.720 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.349 local terms energy: -97.592202 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -205.143855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166124 (E_RNA) where: Base-Base interactions energy: -116.008 where: short stacking energy: -61.314 Base-Backbone interact. energy: -0.419 local terms energy: -88.739216 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -365.214658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.214658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.214658 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.415 local terms energy: -122.971065 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -356.281404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.281404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.536905 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.557 local terms energy: -111.985214 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.051 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -303.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.034159 (E_RNA) where: Base-Base interactions energy: -204.031 where: short stacking energy: -99.299 Base-Backbone interact. energy: 0.034 local terms energy: -100.036485 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -286.757145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.757145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.757145 (E_RNA) where: Base-Base interactions energy: -186.424 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.188 local terms energy: -100.146036 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -276.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.366293 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -96.726 Base-Backbone interact. energy: -1.668 local terms energy: -98.373696 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -271.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.731179 (E_RNA) where: Base-Base interactions energy: -168.305 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.021 local terms energy: -103.405196 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -260.238582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.238582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.077530 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -68.150 Base-Backbone interact. energy: -0.266 local terms energy: -98.625461 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -21.428 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -217.951873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241354 (E_RNA) where: Base-Base interactions energy: -130.060 where: short stacking energy: -61.613 Base-Backbone interact. energy: 1.039 local terms energy: -89.220981 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -203.627398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.627398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.928437 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.304 local terms energy: -78.262916 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.560 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -225.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.384622 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -71.288 Base-Backbone interact. energy: 3.605 local terms energy: -84.161302 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -363.194368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.194368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.195840 (E_RNA) where: Base-Base interactions energy: -243.461 where: short stacking energy: -113.596 Base-Backbone interact. energy: -1.381 local terms energy: -118.354154 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -333.842446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974112 (E_RNA) where: Base-Base interactions energy: -230.667 where: short stacking energy: -108.156 Base-Backbone interact. energy: 0.706 local terms energy: -104.013069 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.857 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -307.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423488 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.144 local terms energy: -114.548726 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -20.553 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -274.567275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.567275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.610254 (E_RNA) where: Base-Base interactions energy: -176.157 where: short stacking energy: -83.916 Base-Backbone interact. energy: -0.410 local terms energy: -98.042567 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -278.159632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216129 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.637 local terms energy: -103.780242 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -271.495856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.495856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.522826 (E_RNA) where: Base-Base interactions energy: -167.863 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.064 local terms energy: -103.596644 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -252.294096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.294096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.803176 (E_RNA) where: Base-Base interactions energy: -168.102 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.542 local terms energy: -86.158866 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -232.739855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.739855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.913553 (E_RNA) where: Base-Base interactions energy: -145.244 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.706 local terms energy: -86.963702 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -217.625679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.625679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.986755 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -78.903 Base-Backbone interact. energy: 0.136 local terms energy: -74.169809 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.857 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: 394 Temperature: 1.350000 Total energy: -204.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.907975 (E_RNA) where: Base-Base interactions energy: -133.019 where: short stacking energy: -62.153 Base-Backbone interact. energy: -1.196 local terms energy: -70.692492 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -353.399540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.558011 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -118.076 Base-Backbone interact. energy: -1.023 local terms energy: -125.688833 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -351.531936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534248 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.330 local terms energy: -116.813599 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -284.838652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.844635 (E_RNA) where: Base-Base interactions energy: -184.315 where: short stacking energy: -94.455 Base-Backbone interact. energy: 0.405 local terms energy: -100.934155 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -288.319668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.319668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.527574 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.537 local terms energy: -97.392434 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -278.258006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.258006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552203 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -80.293 Base-Backbone interact. energy: -1.162 local terms energy: -104.659010 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -267.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.848474 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.350 local terms energy: -99.061278 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -232.610253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.610253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687361 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.336 local terms energy: -83.951512 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -243.689469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.707336 (E_RNA) where: Base-Base interactions energy: -161.346 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.393 local terms energy: -81.968204 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -227.810804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.810804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.002976 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.245 local terms energy: -84.024620 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -207.809055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.809055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.884434 (E_RNA) where: Base-Base interactions energy: -140.127 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.261 local terms energy: -67.496138 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -361.248143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.248143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412142 (E_RNA) where: Base-Base interactions energy: -242.021 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.796 local terms energy: -118.594481 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -358.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.349693 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.327 local terms energy: -115.574406 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -29.738 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -314.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.808911 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.309 local terms energy: -108.281918 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -307.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.658723 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -99.577 Base-Backbone interact. energy: -1.764 local terms energy: -104.657451 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -291.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564660 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.183 local terms energy: -106.213136 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -257.696104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.696104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917812 (E_RNA) where: Base-Base interactions energy: -153.772 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.312 local terms energy: -103.833478 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -254.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.355537 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -95.750 Base-Backbone interact. energy: 0.275 local terms energy: -89.302162 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -229.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.549059 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.116 local terms energy: -85.966777 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -225.742349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.742349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865117 (E_RNA) where: Base-Base interactions energy: -142.256 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.131 local terms energy: -83.478606 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -207.132909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.132909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.237187 (E_RNA) where: Base-Base interactions energy: -129.019 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.287 local terms energy: -77.931681 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -359.648765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.648765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.870909 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.422 local terms energy: -127.010758 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -346.009800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109884 (E_RNA) where: Base-Base interactions energy: -223.414 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.516 local terms energy: -122.179061 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -309.664340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.664340 (E_RNA) where: Base-Base interactions energy: -196.461 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.859 local terms energy: -112.344085 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -287.401628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.401628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401628 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.592 local terms energy: -97.496124 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -308.461651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.461651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.650174 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.928 local terms energy: -98.226404 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -20.189 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -253.770776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.770776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789759 (E_RNA) where: Base-Base interactions energy: -161.485 where: short stacking energy: -86.595 Base-Backbone interact. energy: -1.103 local terms energy: -91.201389 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -253.803395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.803395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.965069 (E_RNA) where: Base-Base interactions energy: -160.662 where: short stacking energy: -83.869 Base-Backbone interact. energy: 0.208 local terms energy: -93.511489 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -242.071245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.071245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071245 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.105 local terms energy: -99.510455 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -251.414669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.414669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441111 (E_RNA) where: Base-Base interactions energy: -162.746 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.387 local terms energy: -88.307679 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -195.030953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.085355 (E_RNA) where: Base-Base interactions energy: -112.386 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.431 local terms energy: -82.268200 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -366.412519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.412519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.514708 (E_RNA) where: Base-Base interactions energy: -248.402 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.436 local terms energy: -117.676013 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -350.527937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527937 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -122.337 Base-Backbone interact. energy: -1.393 local terms energy: -119.277745 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -302.877357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906788 (E_RNA) where: Base-Base interactions energy: -200.342 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.464 local terms energy: -102.100909 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -19.285 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -309.531119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.531119 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.243 local terms energy: -107.629254 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -308.481000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.481000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504865 (E_RNA) where: Base-Base interactions energy: -211.408 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.474 local terms energy: -96.623135 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -264.332694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560534 (E_RNA) where: Base-Base interactions energy: -157.108 where: short stacking energy: -91.992 Base-Backbone interact. energy: 0.669 local terms energy: -108.121665 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -248.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.704737 (E_RNA) where: Base-Base interactions energy: -164.985 where: short stacking energy: -72.320 Base-Backbone interact. energy: -1.769 local terms energy: -81.951192 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -246.428255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.451545 (E_RNA) where: Base-Base interactions energy: -162.202 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.174 local terms energy: -84.075157 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -213.026135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.196777 (E_RNA) where: Base-Base interactions energy: -130.653 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.088 local terms energy: -82.455786 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -231.007356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.228153 (E_RNA) where: Base-Base interactions energy: -151.835 where: short stacking energy: -74.120 Base-Backbone interact. energy: 3.616 local terms energy: -83.009624 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -15.071 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -362.774354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.881206 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.210 local terms energy: -111.354024 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -296.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.603875 (E_RNA) where: Base-Base interactions energy: -192.250 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.091 local terms energy: -104.262696 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -338.344190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.345756 (E_RNA) where: Base-Base interactions energy: -228.872 where: short stacking energy: -104.350 Base-Backbone interact. energy: 0.668 local terms energy: -110.141058 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -299.988179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.988179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.092521 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -91.173 Base-Backbone interact. energy: -1.132 local terms energy: -108.866657 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -286.558976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.682838 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.471 local terms energy: -102.712139 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -285.100976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.100976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.131259 (E_RNA) where: Base-Base interactions energy: -182.378 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.557 local terms energy: -102.195878 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -252.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.115052 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.326 local terms energy: -90.982769 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -229.485107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.485107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552627 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -71.827 Base-Backbone interact. energy: 1.310 local terms energy: -83.347172 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -222.898471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.898471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.307300 (E_RNA) where: Base-Base interactions energy: -134.580 where: short stacking energy: -69.296 Base-Backbone interact. energy: -0.243 local terms energy: -88.483856 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -201.125088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.125088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.160265 (E_RNA) where: Base-Base interactions energy: -140.532 where: short stacking energy: -50.676 Base-Backbone interact. energy: 0.003 local terms energy: -60.630850 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -376.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171160 (E_RNA) where: Base-Base interactions energy: -257.402 where: short stacking energy: -116.325 Base-Backbone interact. energy: -1.305 local terms energy: -117.464206 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -303.318936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.318936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678845 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.946 local terms energy: -111.888221 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -24.434 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -321.706402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.706402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.758060 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.736 local terms energy: -115.582506 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -319.195235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.195235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.421415 (E_RNA) where: Base-Base interactions energy: -215.122 where: short stacking energy: -100.634 Base-Backbone interact. energy: -1.117 local terms energy: -103.182050 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -277.938089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.938089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.953611 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.040 local terms energy: -94.723491 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -257.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.920410 (E_RNA) where: Base-Base interactions energy: -166.646 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.222 local terms energy: -91.052937 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -247.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596072 (E_RNA) where: Base-Base interactions energy: -164.218 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.966 local terms energy: -82.411953 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -256.802487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.802487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071490 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.519 local terms energy: -100.580939 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -235.959898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008088 (E_RNA) where: Base-Base interactions energy: -151.362 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.077 local terms energy: -84.569104 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -185.582376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.582376 (E_RNA) where: Base-Base interactions energy: -111.199 where: short stacking energy: -41.761 Base-Backbone interact. energy: -1.128 local terms energy: -73.256273 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -373.639574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782569 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.827 local terms energy: -128.085551 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -328.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.199462 (E_RNA) where: Base-Base interactions energy: -220.461 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.100 local terms energy: -107.638203 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -307.795678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911515 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.079 local terms energy: -104.318154 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -310.579197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.579197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.759005 (E_RNA) where: Base-Base interactions energy: -204.460 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.745 local terms energy: -105.553483 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -269.563107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.563107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.563107 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -91.432 Base-Backbone interact. energy: 1.362 local terms energy: -93.982755 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -268.233759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.233759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.431328 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.029 local terms energy: -102.073594 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -225.750510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.750510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255089 (E_RNA) where: Base-Base interactions energy: -138.330 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.722 local terms energy: -88.203521 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -12.136 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -251.240142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.240142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.261146 (E_RNA) where: Base-Base interactions energy: -162.830 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.434 local terms energy: -87.996300 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -224.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764174 (E_RNA) where: Base-Base interactions energy: -141.398 where: short stacking energy: -69.353 Base-Backbone interact. energy: 0.565 local terms energy: -83.932086 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -9.834 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -217.464213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.519975 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -67.341 Base-Backbone interact. energy: 1.234 local terms energy: -83.192993 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -368.005094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005094 (E_RNA) where: Base-Base interactions energy: -249.401 where: short stacking energy: -121.231 Base-Backbone interact. energy: -1.612 local terms energy: -116.992321 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -334.180604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.180604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.180604 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.551 local terms energy: -118.190894 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -338.724811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754792 (E_RNA) where: Base-Base interactions energy: -221.538 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.589 local terms energy: -116.628196 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -308.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463675 (E_RNA) where: Base-Base interactions energy: -191.468 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.081 local terms energy: -116.914165 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -269.584061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.584061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.612644 (E_RNA) where: Base-Base interactions energy: -167.959 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.917 local terms energy: -100.736779 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -252.378289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.378289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.397985 (E_RNA) where: Base-Base interactions energy: -155.435 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.083 local terms energy: -96.880219 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -256.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.053813 (E_RNA) where: Base-Base interactions energy: -170.984 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.319 local terms energy: -85.750553 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -227.180348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.180348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271292 (E_RNA) where: Base-Base interactions energy: -141.508 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.122 local terms energy: -85.641788 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -13.919 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -215.257235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.257235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.304912 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.373 local terms energy: -82.485157 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -202.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.083366 (E_RNA) where: Base-Base interactions energy: -110.144 where: short stacking energy: -57.204 Base-Backbone interact. energy: 0.016 local terms energy: -92.954753 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -364.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320543 (E_RNA) where: Base-Base interactions energy: -248.128 where: short stacking energy: -113.844 Base-Backbone interact. energy: -1.406 local terms energy: -114.786770 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -347.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.389843 (E_RNA) where: Base-Base interactions energy: -224.161 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.923 local terms energy: -122.305157 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -311.393964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.393964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.618476 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.890 local terms energy: -107.484456 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -280.248443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.260996 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.182 local terms energy: -102.412707 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -271.761688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813107 (E_RNA) where: Base-Base interactions energy: -173.830 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.444 local terms energy: -97.539590 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -268.822364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.822364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.062036 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.674 local terms energy: -102.338851 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -19.370 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -241.471865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.471865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892196 (E_RNA) where: Base-Base interactions energy: -147.134 where: short stacking energy: -71.587 Base-Backbone interact. energy: -0.333 local terms energy: -94.425752 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -11.638 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -240.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.850747 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.168 local terms energy: -92.007972 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -215.410214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.555706 (E_RNA) where: Base-Base interactions energy: -135.948 where: short stacking energy: -70.503 Base-Backbone interact. energy: -1.173 local terms energy: -78.434179 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -216.046740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.046740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222687 (E_RNA) where: Base-Base interactions energy: -138.596 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.299 local terms energy: -77.328011 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -364.675499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680130 (E_RNA) where: Base-Base interactions energy: -243.228 where: short stacking energy: -102.630 Base-Backbone interact. energy: -1.690 local terms energy: -119.762242 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -342.519658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.519658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.613934 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.382 local terms energy: -115.898520 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -27.373 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -309.715729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.767638 (E_RNA) where: Base-Base interactions energy: -184.695 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.022 local terms energy: -125.050375 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -264.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494080 (E_RNA) where: Base-Base interactions energy: -154.599 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.586 local terms energy: -109.308897 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -297.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448344 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.150 local terms energy: -111.000783 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -254.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614857 (E_RNA) where: Base-Base interactions energy: -158.082 where: short stacking energy: -73.647 Base-Backbone interact. energy: 0.894 local terms energy: -97.427265 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -242.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219297 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.762 local terms energy: -95.200296 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -238.841266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.841266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.882950 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.753 local terms energy: -88.598526 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -216.061585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.061585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.135228 (E_RNA) where: Base-Base interactions energy: -128.507 where: short stacking energy: -66.217 Base-Backbone interact. energy: -1.038 local terms energy: -86.590210 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -205.427886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.427886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598169 (E_RNA) where: Base-Base interactions energy: -125.937 where: short stacking energy: -44.422 Base-Backbone interact. energy: 0.228 local terms energy: -79.889235 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -369.218251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.218251 (E_RNA) where: Base-Base interactions energy: -244.634 where: short stacking energy: -106.497 Base-Backbone interact. energy: -3.020 local terms energy: -121.564534 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -335.088068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.088068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.090575 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.990 local terms energy: -114.147878 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -312.044960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.044960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.093076 (E_RNA) where: Base-Base interactions energy: -196.734 where: short stacking energy: -119.942 Base-Backbone interact. energy: 1.311 local terms energy: -116.669793 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -29.431 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -271.883261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.011036 (E_RNA) where: Base-Base interactions energy: -173.232 where: short stacking energy: -84.129 Base-Backbone interact. energy: -1.038 local terms energy: -97.741273 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -19.049 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -257.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786410 (E_RNA) where: Base-Base interactions energy: -159.812 where: short stacking energy: -76.095 Base-Backbone interact. energy: 0.243 local terms energy: -98.216659 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -260.561242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.561242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.866856 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.071 local terms energy: -99.001329 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -219.767362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.789856 (E_RNA) where: Base-Base interactions energy: -136.240 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.332 local terms energy: -83.218122 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -248.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.936628 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.242 local terms energy: -90.984953 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -215.940735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.058264 (E_RNA) where: Base-Base interactions energy: -132.673 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.540 local terms energy: -82.845452 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -218.204283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.204283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.223781 (E_RNA) where: Base-Base interactions energy: -135.043 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.188 local terms energy: -82.993032 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -372.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.009939 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -111.630 Base-Backbone interact. energy: -1.740 local terms energy: -114.357862 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -331.846659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.846659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.905184 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.051 local terms energy: -117.002845 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -301.829068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.904002 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.124 local terms energy: -116.701199 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -294.205770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.205770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.414086 (E_RNA) where: Base-Base interactions energy: -193.165 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.218 local terms energy: -101.030329 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -266.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.694023 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.019 local terms energy: -108.220128 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -247.308822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456864 (E_RNA) where: Base-Base interactions energy: -158.457 where: short stacking energy: -80.255 Base-Backbone interact. energy: 0.451 local terms energy: -89.451303 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -230.339373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.339373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428051 (E_RNA) where: Base-Base interactions energy: -137.423 where: short stacking energy: -83.314 Base-Backbone interact. energy: -1.096 local terms energy: -91.908882 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -223.004231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145178 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.236 local terms energy: -79.148088 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -219.038321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038321 (E_RNA) where: Base-Base interactions energy: -140.201 where: short stacking energy: -67.902 Base-Backbone interact. energy: 0.240 local terms energy: -79.077343 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -209.342742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.359830 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -70.089 Base-Backbone interact. energy: -0.606 local terms energy: -71.491409 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -365.240561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.271695 (E_RNA) where: Base-Base interactions energy: -246.179 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.793 local terms energy: -118.299934 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -369.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538647 (E_RNA) where: Base-Base interactions energy: -253.213 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.853 local terms energy: -115.472959 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -313.883894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.883894 (E_RNA) where: Base-Base interactions energy: -193.239 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.106 local terms energy: -120.539047 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -297.175370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.196553 (E_RNA) where: Base-Base interactions energy: -186.232 where: short stacking energy: -94.282 Base-Backbone interact. energy: -1.557 local terms energy: -109.407067 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -263.568709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.604183 (E_RNA) where: Base-Base interactions energy: -172.010 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.778 local terms energy: -90.816384 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -287.967957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968087 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.929 local terms energy: -94.124863 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -240.830563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.838888 (E_RNA) where: Base-Base interactions energy: -142.989 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.331 local terms energy: -97.518245 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -249.645174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.645174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737049 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -85.356 Base-Backbone interact. energy: -1.257 local terms energy: -83.075820 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -194.457285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.457285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495081 (E_RNA) where: Base-Base interactions energy: -109.115 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.322 local terms energy: -85.057518 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -211.824842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.824842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.824842 (E_RNA) where: Base-Base interactions energy: -120.229 where: short stacking energy: -55.535 Base-Backbone interact. energy: 1.271 local terms energy: -92.867573 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -373.082525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101949 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -114.055 Base-Backbone interact. energy: -1.338 local terms energy: -121.291159 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -353.237661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375419 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.624 local terms energy: -112.471240 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -290.131580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.131580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.296764 (E_RNA) where: Base-Base interactions energy: -176.825 where: short stacking energy: -82.523 Base-Backbone interact. energy: -1.602 local terms energy: -111.870600 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -280.665266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.665266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730510 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -87.276 Base-Backbone interact. energy: -1.512 local terms energy: -106.932149 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -275.491415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.491415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.729801 (E_RNA) where: Base-Base interactions energy: -182.937 where: short stacking energy: -83.711 Base-Backbone interact. energy: -1.394 local terms energy: -91.398594 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -246.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.420073 (E_RNA) where: Base-Base interactions energy: -156.309 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.902 local terms energy: -89.208860 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -274.745266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.755409 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.685 local terms energy: -103.660393 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -235.179590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.179590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.227987 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -70.851 Base-Backbone interact. energy: 4.046 local terms energy: -87.409539 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -225.145547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.150411 (E_RNA) where: Base-Base interactions energy: -135.258 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.163 local terms energy: -89.729618 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -195.732278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.732278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.732278 (E_RNA) where: Base-Base interactions energy: -119.078 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.268 local terms energy: -76.386915 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -359.911444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.958155 (E_RNA) where: Base-Base interactions energy: -241.699 where: short stacking energy: -102.526 Base-Backbone interact. energy: -2.232 local terms energy: -116.027287 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -355.163115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.163115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.163115 (E_RNA) where: Base-Base interactions energy: -246.344 where: short stacking energy: -97.031 Base-Backbone interact. energy: -1.755 local terms energy: -107.064572 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -268.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.125319 (E_RNA) where: Base-Base interactions energy: -160.206 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.042 local terms energy: -108.877809 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -284.089824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.204644 (E_RNA) where: Base-Base interactions energy: -176.763 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.221 local terms energy: -107.220370 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -263.603148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.603148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.892674 (E_RNA) where: Base-Base interactions energy: -162.175 where: short stacking energy: -79.786 Base-Backbone interact. energy: 0.334 local terms energy: -102.052258 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -269.586263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.586263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.772213 (E_RNA) where: Base-Base interactions energy: -169.221 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.195 local terms energy: -100.356647 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -20.569 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -257.818664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.845886 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.365 local terms energy: -86.400786 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -242.839908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.851787 (E_RNA) where: Base-Base interactions energy: -139.391 where: short stacking energy: -75.036 Base-Backbone interact. energy: -0.232 local terms energy: -103.228410 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -214.082304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.082304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099785 (E_RNA) where: Base-Base interactions energy: -128.548 where: short stacking energy: -64.593 Base-Backbone interact. energy: 0.401 local terms energy: -85.952625 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -199.334428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.334428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.688118 (E_RNA) where: Base-Base interactions energy: -121.755 where: short stacking energy: -65.971 Base-Backbone interact. energy: -1.167 local terms energy: -76.766080 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -373.961307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006352 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.557 local terms energy: -123.583230 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -365.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476631 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -100.881 Base-Backbone interact. energy: -1.097 local terms energy: -116.539724 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -320.708185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.708185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881539 (E_RNA) where: Base-Base interactions energy: -199.690 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.442 local terms energy: -120.749839 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -285.542797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.655155 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.722 local terms energy: -99.066871 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -269.194749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.246625 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.495 local terms energy: -102.545006 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -264.121019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.130923 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -79.946 Base-Backbone interact. energy: -1.554 local terms energy: -86.605619 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -256.002229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.002229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.002229 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.663 local terms energy: -97.948944 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: -0.000 (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: 410 Temperature: 1.250000 Total energy: -250.303609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.303609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303609 (E_RNA) where: Base-Base interactions energy: -157.278 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.275 local terms energy: -92.750500 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -213.339014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.339014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.394570 (E_RNA) where: Base-Base interactions energy: -128.071 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.182 local terms energy: -85.141585 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -194.373356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.708416 (E_RNA) where: Base-Base interactions energy: -121.479 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.644 local terms energy: -72.585359 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -0.157 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -356.390188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.390188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.400152 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -105.428 Base-Backbone interact. energy: 0.477 local terms energy: -109.690146 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -323.899542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.899542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047180 (E_RNA) where: Base-Base interactions energy: -206.337 where: short stacking energy: -103.692 Base-Backbone interact. energy: -1.749 local terms energy: -115.961379 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -353.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334969 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -110.585 Base-Backbone interact. energy: -1.000 local terms energy: -110.816614 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.360 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -278.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504359 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.504 local terms energy: -89.426641 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -285.308805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.308805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.359451 (E_RNA) where: Base-Base interactions energy: -185.397 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.003 local terms energy: -99.959657 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -259.199414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.199414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.260499 (E_RNA) where: Base-Base interactions energy: -161.296 where: short stacking energy: -87.755 Base-Backbone interact. energy: 1.269 local terms energy: -99.234323 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -232.903172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.963357 (E_RNA) where: Base-Base interactions energy: -146.650 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.572 local terms energy: -86.740839 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.365 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -238.262975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.262975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.282325 (E_RNA) where: Base-Base interactions energy: -160.810 where: short stacking energy: -65.202 Base-Backbone interact. energy: -0.381 local terms energy: -77.091849 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -203.271362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.271362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.063367 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -53.665 Base-Backbone interact. energy: -0.337 local terms energy: -84.475819 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -6.723 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -188.842920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106118 (E_RNA) where: Base-Base interactions energy: -109.952 where: short stacking energy: -56.045 Base-Backbone interact. energy: -1.102 local terms energy: -78.052091 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -357.031433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.031433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.044456 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.930 local terms energy: -113.009687 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -323.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136739 (E_RNA) where: Base-Base interactions energy: -210.221 where: short stacking energy: -104.411 Base-Backbone interact. energy: -1.519 local terms energy: -111.396255 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -28.916 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: 412 Temperature: 1.000000 Total energy: -336.103522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.103522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283384 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -105.226 Base-Backbone interact. energy: -1.025 local terms energy: -104.032796 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -300.597807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.667145 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -101.808 Base-Backbone interact. energy: -1.238 local terms energy: -105.364312 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -290.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.228737 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.837 local terms energy: -109.551032 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -277.095579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.132413 (E_RNA) where: Base-Base interactions energy: -173.214 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.937 local terms energy: -102.981992 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -250.956721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.956721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.089187 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.245 local terms energy: -82.900266 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -14.541 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -221.854298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.861874 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.107 local terms energy: -84.704687 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -217.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457500 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.777 local terms energy: -94.027825 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -209.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429490 (E_RNA) where: Base-Base interactions energy: -130.060 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.513 local terms energy: -78.856474 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -364.814609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814609 (E_RNA) where: Base-Base interactions energy: -240.656 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.801 local terms energy: -123.358053 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -358.076889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220403 (E_RNA) where: Base-Base interactions energy: -245.396 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.826 local terms energy: -111.999194 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -21.449 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -295.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.943146 (E_RNA) where: Base-Base interactions energy: -183.903 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.525 local terms energy: -111.515003 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -296.891974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.891974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902440 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -96.278 Base-Backbone interact. energy: -0.616 local terms energy: -101.400995 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -296.400553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.448097 (E_RNA) where: Base-Base interactions energy: -180.537 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.939 local terms energy: -114.972178 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -289.748982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.748982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958326 (E_RNA) where: Base-Base interactions energy: -191.744 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.520 local terms energy: -97.693591 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -246.652723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.652723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691840 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -80.049 Base-Backbone interact. energy: 1.675 local terms energy: -86.582942 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -227.669221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.669221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669221 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -74.518 Base-Backbone interact. energy: 1.619 local terms energy: -79.451152 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: 1.820 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -220.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157687 (E_RNA) where: Base-Base interactions energy: -131.815 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.525 local terms energy: -87.817349 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -194.605261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605261 (E_RNA) where: Base-Base interactions energy: -115.298 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.178 local terms energy: -79.129688 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -355.097029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.097029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.107565 (E_RNA) where: Base-Base interactions energy: -243.052 where: short stacking energy: -93.067 Base-Backbone interact. energy: 0.159 local terms energy: -112.215274 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -320.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628224 (E_RNA) where: Base-Base interactions energy: -214.309 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.571 local terms energy: -105.747825 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -306.002996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.002996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.092973 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -94.433 Base-Backbone interact. energy: -1.307 local terms energy: -102.889702 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -15.195 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -292.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400112 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.709 local terms energy: -104.137145 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -271.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.079511 (E_RNA) where: Base-Base interactions energy: -177.182 where: short stacking energy: -79.114 Base-Backbone interact. energy: 2.579 local terms energy: -97.475862 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -15.852 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -263.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928023 (E_RNA) where: Base-Base interactions energy: -177.893 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.223 local terms energy: -85.812184 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -14.229 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -225.980958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.980958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.980958 (E_RNA) where: Base-Base interactions energy: -141.626 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.580 local terms energy: -83.774278 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -233.009278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.009278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.009278 (E_RNA) where: Base-Base interactions energy: -140.630 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.208 local terms energy: -92.171717 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -212.733253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.733253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.018675 (E_RNA) where: Base-Base interactions energy: -126.569 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.194 local terms energy: -86.256388 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -223.644292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.001247 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.400 local terms energy: -82.296207 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -363.680966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.680966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.693707 (E_RNA) where: Base-Base interactions energy: -252.905 where: short stacking energy: -105.575 Base-Backbone interact. energy: 0.603 local terms energy: -111.391726 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -330.429611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.429611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453914 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.659 local terms energy: -106.155180 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -306.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.999580 (E_RNA) where: Base-Base interactions energy: -192.642 where: short stacking energy: -93.185 Base-Backbone interact. energy: -0.753 local terms energy: -113.605028 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -302.885593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.898321 (E_RNA) where: Base-Base interactions energy: -189.532 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.638 local terms energy: -112.728281 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -269.946244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.946244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.365161 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.710 local terms energy: -96.245734 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -282.876115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.877262 (E_RNA) where: Base-Base interactions energy: -183.077 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.216 local terms energy: -99.584447 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -259.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.326954 (E_RNA) where: Base-Base interactions energy: -167.780 where: short stacking energy: -81.071 Base-Backbone interact. energy: 0.190 local terms energy: -91.736667 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -229.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.442271 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.694 local terms energy: -93.396824 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -15.908 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -223.647089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.647089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.698419 (E_RNA) where: Base-Base interactions energy: -134.202 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.427 local terms energy: -89.069264 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -200.063338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.063338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.296748 (E_RNA) where: Base-Base interactions energy: -119.539 where: short stacking energy: -63.172 Base-Backbone interact. energy: -0.235 local terms energy: -80.522474 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -348.126623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181003 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.508 local terms energy: -115.167438 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -363.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.725072 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -106.289 Base-Backbone interact. energy: -1.084 local terms energy: -116.500618 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -295.291869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.383988 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -97.261 Base-Backbone interact. energy: -0.781 local terms energy: -101.963662 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -301.686195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.686195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.703919 (E_RNA) where: Base-Base interactions energy: -195.961 where: short stacking energy: -89.652 Base-Backbone interact. energy: -1.025 local terms energy: -104.717624 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -276.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.603101 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -95.006 Base-Backbone interact. energy: 1.978 local terms energy: -104.470876 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -250.879580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.293206 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -83.660 Base-Backbone interact. energy: -1.261 local terms energy: -76.773809 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -225.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.123804 (E_RNA) where: Base-Base interactions energy: -143.541 where: short stacking energy: -72.553 Base-Backbone interact. energy: 0.853 local terms energy: -83.435904 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -255.442655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628252 (E_RNA) where: Base-Base interactions energy: -153.453 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.619 local terms energy: -101.556241 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -236.676992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.705770 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.468 local terms energy: -89.978731 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -206.351830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.351830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.402712 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -59.776 Base-Backbone interact. energy: 0.502 local terms energy: -67.959419 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -360.307386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.521162 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -105.609 Base-Backbone interact. energy: -2.840 local terms energy: -117.927726 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -350.953871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.953871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.957457 (E_RNA) where: Base-Base interactions energy: -245.614 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.530 local terms energy: -104.813622 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -295.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.742118 (E_RNA) where: Base-Base interactions energy: -186.040 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.359 local terms energy: -109.342771 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -286.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.973014 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.257 local terms energy: -97.819818 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -278.422079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.422079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.422079 (E_RNA) where: Base-Base interactions energy: -167.408 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.184 local terms energy: -110.830954 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -246.562756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.562756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573988 (E_RNA) where: Base-Base interactions energy: -159.478 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.272 local terms energy: -86.823178 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -251.373528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.373528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.404532 (E_RNA) where: Base-Base interactions energy: -159.687 where: short stacking energy: -78.959 Base-Backbone interact. energy: -0.705 local terms energy: -91.012739 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -232.505472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734837 (E_RNA) where: Base-Base interactions energy: -136.063 where: short stacking energy: -63.305 Base-Backbone interact. energy: 1.791 local terms energy: -98.462889 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -205.334422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.376449 (E_RNA) where: Base-Base interactions energy: -121.378 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.092 local terms energy: -83.906593 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -225.465026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.465026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.651280 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.472 local terms energy: -84.901568 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -359.944595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.944595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.944595 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.988 local terms energy: -119.673833 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -359.132563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.132563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.147561 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.800 local terms energy: -116.907857 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -287.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.701665 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.231 local terms energy: -111.433659 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -300.350945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.350945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.427369 (E_RNA) where: Base-Base interactions energy: -189.396 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.361 local terms energy: -110.670251 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -280.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.901595 (E_RNA) where: Base-Base interactions energy: -186.019 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.404 local terms energy: -94.478470 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -265.620836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.620836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.684447 (E_RNA) where: Base-Base interactions energy: -161.393 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.686 local terms energy: -103.605862 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -246.717016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.989567 (E_RNA) where: Base-Base interactions energy: -159.370 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.167 local terms energy: -87.452990 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -227.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.716717 (E_RNA) where: Base-Base interactions energy: -138.300 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.284 local terms energy: -89.133034 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -227.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.558086 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.822 local terms energy: -80.298776 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -205.998435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.998435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.155280 (E_RNA) where: Base-Base interactions energy: -121.290 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.110 local terms energy: -84.755183 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -343.927145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.927145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.050815 (E_RNA) where: Base-Base interactions energy: -224.144 where: short stacking energy: -103.329 Base-Backbone interact. energy: -1.371 local terms energy: -118.536063 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -351.944783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.944783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.097577 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.870 local terms energy: -109.159440 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -293.645185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.645185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.838668 (E_RNA) where: Base-Base interactions energy: -187.580 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.426 local terms energy: -105.832289 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -288.573583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.573583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.573583 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.622 local terms energy: -103.477685 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -277.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124899 (E_RNA) where: Base-Base interactions energy: -179.078 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.956 local terms energy: -98.091411 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -18.439 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -249.012464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.012464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.032498 (E_RNA) where: Base-Base interactions energy: -146.810 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.201 local terms energy: -102.021088 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -266.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.465770 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.321 local terms energy: -95.450198 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -231.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.478767 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.215 local terms energy: -90.803712 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -219.057701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.057701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325529 (E_RNA) where: Base-Base interactions energy: -124.031 where: short stacking energy: -55.997 Base-Backbone interact. energy: -1.413 local terms energy: -93.881763 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -197.255405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.640249 (E_RNA) where: Base-Base interactions energy: -117.080 where: short stacking energy: -65.581 Base-Backbone interact. energy: 0.442 local terms energy: -81.002077 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -364.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882168 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.630 local terms energy: -115.492450 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -315.862522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.862522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.109510 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.480 local terms energy: -111.229254 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -290.196831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.196831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.196831 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.304 local terms energy: -104.934650 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -291.457094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482359 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.010 local terms energy: -120.741254 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -300.564629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.564629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.675587 (E_RNA) where: Base-Base interactions energy: -191.897 where: short stacking energy: -90.797 Base-Backbone interact. energy: 0.756 local terms energy: -109.534528 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -230.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.321561 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.421 local terms energy: -95.161474 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -218.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714653 (E_RNA) where: Base-Base interactions energy: -141.713 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.404 local terms energy: -76.597477 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -248.549300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.549300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.567930 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -77.852 Base-Backbone interact. energy: 1.304 local terms energy: -99.416681 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -221.044113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.044113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.092046 (E_RNA) where: Base-Base interactions energy: -123.719 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.420 local terms energy: -96.952771 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -183.880905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.323463 (E_RNA) where: Base-Base interactions energy: -123.874 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.417 local terms energy: -60.032421 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -1.085 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -353.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334430 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.530 local terms energy: -112.575176 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -310.697436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.697436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.710429 (E_RNA) where: Base-Base interactions energy: -189.463 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.387 local terms energy: -120.860977 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -303.480703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.480703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480703 (E_RNA) where: Base-Base interactions energy: -195.881 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.777 local terms energy: -106.822620 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -317.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735461 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.177 local terms energy: -113.258975 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -269.789076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.819330 (E_RNA) where: Base-Base interactions energy: -172.123 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.219 local terms energy: -97.478085 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -248.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.162717 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.272 local terms energy: -84.648915 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -11.760 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -249.288532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.288532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.309611 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.149 local terms energy: -98.748321 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -237.840326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.840326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.963037 (E_RNA) where: Base-Base interactions energy: -145.876 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.251 local terms energy: -91.836073 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -229.735717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735717 (E_RNA) where: Base-Base interactions energy: -143.630 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.084 local terms energy: -86.022249 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -190.109903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.080639 (E_RNA) where: Base-Base interactions energy: -111.553 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.099 local terms energy: -79.428981 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -5.216 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -322.721837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.721837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.829261 (E_RNA) where: Base-Base interactions energy: -204.139 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.066 local terms energy: -118.624441 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -349.338323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338323 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -97.073 Base-Backbone interact. energy: 0.248 local terms energy: -119.397194 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -301.774267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.774267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895221 (E_RNA) where: Base-Base interactions energy: -191.414 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.474 local terms energy: -110.007656 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -279.527789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.527789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.584119 (E_RNA) where: Base-Base interactions energy: -173.689 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.221 local terms energy: -105.673449 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -267.802459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828266 (E_RNA) where: Base-Base interactions energy: -170.682 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.307 local terms energy: -96.838612 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -255.180759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180759 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.596 local terms energy: -89.333176 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -234.853974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.853974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.872801 (E_RNA) where: Base-Base interactions energy: -141.280 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.860 local terms energy: -92.732233 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -245.025926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.025926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.025926 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.424 local terms energy: -89.793055 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -230.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.775521 (E_RNA) where: Base-Base interactions energy: -153.931 where: short stacking energy: -82.303 Base-Backbone interact. energy: 0.610 local terms energy: -77.453945 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -233.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.130526 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.151 local terms energy: -91.084678 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -316.291932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.408852 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.815 local terms energy: -114.885406 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -28.375 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -347.892252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.892252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.938773 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.666 local terms energy: -116.686618 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -291.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080592 (E_RNA) where: Base-Base interactions energy: -192.530 where: short stacking energy: -92.336 Base-Backbone interact. energy: 3.878 local terms energy: -102.427939 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -282.454287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.789039 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -89.690 Base-Backbone interact. energy: -1.168 local terms energy: -109.831042 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -272.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.154784 (E_RNA) where: Base-Base interactions energy: -166.099 where: short stacking energy: -84.698 Base-Backbone interact. energy: -0.111 local terms energy: -106.944719 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -19.373 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -258.823208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.823208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.018304 (E_RNA) where: Base-Base interactions energy: -164.910 where: short stacking energy: -87.673 Base-Backbone interact. energy: 0.290 local terms energy: -94.397791 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -244.988701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167878 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.299 local terms energy: -98.816910 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -252.885036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.885036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.904921 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -85.307 Base-Backbone interact. energy: -0.746 local terms energy: -100.857471 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -204.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.470287 (E_RNA) where: Base-Base interactions energy: -117.519 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.463 local terms energy: -86.488332 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -218.912986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.912986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065779 (E_RNA) where: Base-Base interactions energy: -142.425 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.267 local terms energy: -76.373666 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -351.095619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.095619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.095619 (E_RNA) where: Base-Base interactions energy: -243.788 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.816 local terms energy: -106.491390 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -306.239489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.239489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.343098 (E_RNA) where: Base-Base interactions energy: -196.216 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.586 local terms energy: -109.540683 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -304.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.613407 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -81.445 Base-Backbone interact. energy: -1.079 local terms energy: -106.887988 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -273.897625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.897625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154624 (E_RNA) where: Base-Base interactions energy: -176.928 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.275 local terms energy: -96.951676 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -261.186599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.186599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362480 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.550 local terms energy: -96.334884 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -257.377015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.377015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.404767 (E_RNA) where: Base-Base interactions energy: -164.310 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.294 local terms energy: -92.800770 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -235.415421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503429 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.410 local terms energy: -93.159448 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -247.435810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.531453 (E_RNA) where: Base-Base interactions energy: -150.552 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.475 local terms energy: -96.504576 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -204.747123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747123 (E_RNA) where: Base-Base interactions energy: -126.464 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.400 local terms energy: -77.882441 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -195.573632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.573632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698626 (E_RNA) where: Base-Base interactions energy: -116.240 where: short stacking energy: -58.974 Base-Backbone interact. energy: -0.461 local terms energy: -78.997535 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -371.776539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.776539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.794348 (E_RNA) where: Base-Base interactions energy: -244.622 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.153 local terms energy: -127.019492 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -305.309201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.309201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.327804 (E_RNA) where: Base-Base interactions energy: -195.979 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.390 local terms energy: -108.958655 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -295.344588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.431067 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.303 local terms energy: -113.906975 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -278.247481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.247481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420736 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -93.641 Base-Backbone interact. energy: 0.352 local terms energy: -107.094491 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -24.435 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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -269.704083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.704083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.760677 (E_RNA) where: Base-Base interactions energy: -176.296 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.190 local terms energy: -93.274587 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -253.192952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.192952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.215078 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.402 local terms energy: -95.187921 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -247.055022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.055022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.071731 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -64.340 Base-Backbone interact. energy: 0.149 local terms energy: -93.245938 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -248.663796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.678570 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -85.348 Base-Backbone interact. energy: -0.150 local terms energy: -87.306154 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -208.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.508420 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.039 local terms energy: -87.855183 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -193.849308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.435447 (E_RNA) where: Base-Base interactions energy: -124.673 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.443 local terms energy: -70.319614 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -373.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361408 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.411 local terms energy: -108.375419 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -303.586692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.586692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.595544 (E_RNA) where: Base-Base interactions energy: -187.347 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.825 local terms energy: -115.422774 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -300.121925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.121925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.144107 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -89.970 Base-Backbone interact. energy: 1.355 local terms energy: -103.886818 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -274.409678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.552576 (E_RNA) where: Base-Base interactions energy: -180.193 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.593 local terms energy: -92.766767 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -267.506157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.506157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428700 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.917 local terms energy: -110.807073 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 2.923 (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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -266.545501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.545501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.581532 (E_RNA) where: Base-Base interactions energy: -171.021 where: short stacking energy: -74.124 Base-Backbone interact. energy: -1.233 local terms energy: -94.328073 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -240.418595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.418595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.502171 (E_RNA) where: Base-Base interactions energy: -148.287 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.084 local terms energy: -92.131995 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -214.228556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.228556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.245705 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -54.355 Base-Backbone interact. energy: -1.103 local terms energy: -81.430785 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -213.784311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.784311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.114694 (E_RNA) where: Base-Base interactions energy: -128.027 where: short stacking energy: -64.153 Base-Backbone interact. energy: 1.664 local terms energy: -87.752138 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -213.458494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.458494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551793 (E_RNA) where: Base-Base interactions energy: -138.240 where: short stacking energy: -69.001 Base-Backbone interact. energy: 0.384 local terms energy: -75.696405 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -368.276381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.313019 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.934 local terms energy: -122.089750 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -28.652 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -308.848077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.848077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.856588 (E_RNA) where: Base-Base interactions energy: -201.312 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.504 local terms energy: -107.040767 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -307.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.110732 (E_RNA) where: Base-Base interactions energy: -205.360 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.287 local terms energy: -102.463958 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -307.843737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.843737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.893321 (E_RNA) where: Base-Base interactions energy: -200.279 where: short stacking energy: -108.415 Base-Backbone interact. energy: 1.738 local terms energy: -109.352117 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -284.570596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.570596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.574584 (E_RNA) where: Base-Base interactions energy: -190.844 where: short stacking energy: -99.376 Base-Backbone interact. energy: 0.674 local terms energy: -94.404297 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -270.174983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.174983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.295310 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.547 local terms energy: -103.462465 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -242.593245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.593245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593245 (E_RNA) where: Base-Base interactions energy: -155.155 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.291 local terms energy: -87.147551 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -275.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.502342 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.196 local terms energy: -90.346117 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -220.059827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.059827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.074406 (E_RNA) where: Base-Base interactions energy: -131.084 where: short stacking energy: -67.484 Base-Backbone interact. energy: -1.454 local terms energy: -87.536450 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -221.376028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.298564 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -52.877 Base-Backbone interact. energy: -0.898 local terms energy: -74.409175 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -368.209986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370481 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -114.993 Base-Backbone interact. energy: -0.602 local terms energy: -121.022058 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -306.185466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.185466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373885 (E_RNA) where: Base-Base interactions energy: -202.735 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.572 local terms energy: -103.067081 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -15.756 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -301.262603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.262603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290177 (E_RNA) where: Base-Base interactions energy: -190.888 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.821 local terms energy: -109.581581 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -293.740921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.740921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.792662 (E_RNA) where: Base-Base interactions energy: -189.015 where: short stacking energy: -96.006 Base-Backbone interact. energy: 0.590 local terms energy: -105.367456 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -268.084152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129250 (E_RNA) where: Base-Base interactions energy: -162.704 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.124 local terms energy: -105.301324 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -251.583373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.583373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.642973 (E_RNA) where: Base-Base interactions energy: -145.943 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.556 local terms energy: -105.144614 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -254.457700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.457700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.662614 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -75.364 Base-Backbone interact. energy: -0.343 local terms energy: -94.084309 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -12.663 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: 428 Temperature: 1.250000 Total energy: -251.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.239408 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.086 local terms energy: -89.526666 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -215.228925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.228925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.308873 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.645 local terms energy: -87.649358 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -202.404064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.404064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.609796 (E_RNA) where: Base-Base interactions energy: -123.151 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.488 local terms energy: -78.971142 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -3.214 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -372.831080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.135068 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.857 local terms energy: -116.499186 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -310.350905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.350905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.369138 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.460 local terms energy: -112.341297 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -309.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392075 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -97.072 Base-Backbone interact. energy: 0.083 local terms energy: -104.676404 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -266.652022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.652022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.677219 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.319 local terms energy: -95.933292 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -295.198598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.198598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.280272 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.792 local terms energy: -95.227114 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -253.702857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.702857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.753046 (E_RNA) where: Base-Base interactions energy: -155.575 where: short stacking energy: -75.065 Base-Backbone interact. energy: 0.885 local terms energy: -99.062330 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -225.055023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.055023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102248 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.635 local terms energy: -79.344003 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -245.518262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.518262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.862694 (E_RNA) where: Base-Base interactions energy: -149.593 where: short stacking energy: -92.542 Base-Backbone interact. energy: 0.958 local terms energy: -97.227804 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -222.568735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.953755 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -69.925 Base-Backbone interact. energy: -0.844 local terms energy: -83.185431 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -202.133698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.133698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.206870 (E_RNA) where: Base-Base interactions energy: -124.289 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.428 local terms energy: -77.489485 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -347.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.721293 (E_RNA) where: Base-Base interactions energy: -220.738 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.412 local terms energy: -126.571975 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -369.648174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.648174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.666622 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -116.096 Base-Backbone interact. energy: -1.626 local terms energy: -111.032649 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -324.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.377664 (E_RNA) where: Base-Base interactions energy: -206.984 where: short stacking energy: -111.821 Base-Backbone interact. energy: 1.083 local terms energy: -118.476345 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -275.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503056 (E_RNA) where: Base-Base interactions energy: -168.073 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.726 local terms energy: -106.704844 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -276.694323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.694323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.952573 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -95.085 Base-Backbone interact. energy: 0.110 local terms energy: -107.160237 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -21.083 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -260.713633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.713633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.919109 (E_RNA) where: Base-Base interactions energy: -164.115 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.046 local terms energy: -96.758544 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -260.928996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963588 (E_RNA) where: Base-Base interactions energy: -166.838 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.506 local terms energy: -93.619471 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -235.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455329 (E_RNA) where: Base-Base interactions energy: -138.350 where: short stacking energy: -73.465 Base-Backbone interact. energy: 0.119 local terms energy: -97.224654 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -227.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887905 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.609 local terms energy: -86.810389 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -15.151 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -208.949205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.983657 (E_RNA) where: Base-Base interactions energy: -133.069 where: short stacking energy: -61.145 Base-Backbone interact. energy: -1.248 local terms energy: -74.666385 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -325.219104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.219104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219104 (E_RNA) where: Base-Base interactions energy: -214.603 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.230 local terms energy: -110.386685 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -358.047108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.121653 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -101.922 Base-Backbone interact. energy: -1.921 local terms energy: -113.669290 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -309.979118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.979118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.981124 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -94.748 Base-Backbone interact. energy: 0.116 local terms energy: -106.136123 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -277.216073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.216073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281839 (E_RNA) where: Base-Base interactions energy: -179.771 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.653 local terms energy: -96.857994 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -270.190064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.190064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.190064 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.027 local terms energy: -104.638751 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -266.638773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.638773 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.931 local terms energy: -102.178938 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -238.664171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.664171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079334 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -76.268 Base-Backbone interact. energy: 2.475 local terms energy: -87.214997 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -10.504 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -221.554258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.554258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.554258 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.136 local terms energy: -74.941222 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -210.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.418530 (E_RNA) where: Base-Base interactions energy: -118.214 where: short stacking energy: -55.535 Base-Backbone interact. energy: 1.738 local terms energy: -93.943068 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -224.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378564 (E_RNA) where: Base-Base interactions energy: -155.621 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.857 local terms energy: -67.900679 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -349.334101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.334101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.364397 (E_RNA) where: Base-Base interactions energy: -224.938 where: short stacking energy: -107.192 Base-Backbone interact. energy: -2.105 local terms energy: -122.321392 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -325.589453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.690504 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -110.064 Base-Backbone interact. energy: -1.010 local terms energy: -114.131618 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -308.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.731305 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.325 local terms energy: -105.309594 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -273.048566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.048566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.269284 (E_RNA) where: Base-Base interactions energy: -168.021 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.225 local terms energy: -105.023572 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -21.080 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -278.650017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.650017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.736433 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.696 local terms energy: -106.141007 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -269.371694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383652 (E_RNA) where: Base-Base interactions energy: -172.605 where: short stacking energy: -88.402 Base-Backbone interact. energy: -1.267 local terms energy: -95.511242 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -245.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.699335 (E_RNA) where: Base-Base interactions energy: -150.609 where: short stacking energy: -86.423 Base-Backbone interact. energy: 1.484 local terms energy: -96.574118 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -241.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.914927 (E_RNA) where: Base-Base interactions energy: -149.835 where: short stacking energy: -74.242 Base-Backbone interact. energy: 3.574 local terms energy: -95.654586 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -208.163039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256268 (E_RNA) where: Base-Base interactions energy: -124.771 where: short stacking energy: -54.654 Base-Backbone interact. energy: -1.033 local terms energy: -82.452500 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -203.111299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.111299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.460942 (E_RNA) where: Base-Base interactions energy: -131.674 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.119 local terms energy: -71.667769 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -348.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.025137 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -118.709 Base-Backbone interact. energy: -1.669 local terms energy: -121.503341 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -304.615181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.615181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.615181 (E_RNA) where: Base-Base interactions energy: -204.473 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.837 local terms energy: -99.305976 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -304.663243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.667533 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.111 local terms energy: -114.219391 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -312.037897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.037897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.047157 (E_RNA) where: Base-Base interactions energy: -206.662 where: short stacking energy: -95.509 Base-Backbone interact. energy: 2.986 local terms energy: -108.370816 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -287.419441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.419441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.419441 (E_RNA) where: Base-Base interactions energy: -181.130 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.026 local terms energy: -106.263367 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -262.484054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.484054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.666021 (E_RNA) where: Base-Base interactions energy: -175.386 where: short stacking energy: -81.402 Base-Backbone interact. energy: -1.371 local terms energy: -85.909025 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -225.724272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.724272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732199 (E_RNA) where: Base-Base interactions energy: -128.126 where: short stacking energy: -60.595 Base-Backbone interact. energy: 0.598 local terms energy: -98.203953 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -233.036728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.036728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088639 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -70.287 Base-Backbone interact. energy: 1.159 local terms energy: -85.373967 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -210.165598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.165598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.591969 (E_RNA) where: Base-Base interactions energy: -136.591 where: short stacking energy: -66.459 Base-Backbone interact. energy: 0.522 local terms energy: -74.523177 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -235.069949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.069949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190663 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -64.313 Base-Backbone interact. energy: -1.124 local terms energy: -81.070988 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -357.670745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.670745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829938 (E_RNA) where: Base-Base interactions energy: -239.466 where: short stacking energy: -104.048 Base-Backbone interact. energy: -1.493 local terms energy: -116.871009 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -319.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618037 (E_RNA) where: Base-Base interactions energy: -193.844 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.055 local terms energy: -125.719586 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -310.883520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.883520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.960813 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.802 local terms energy: -99.102023 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -270.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.835137 (E_RNA) where: Base-Base interactions energy: -185.187 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.707 local terms energy: -84.941651 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -264.451922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.451922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557996 (E_RNA) where: Base-Base interactions energy: -175.505 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.120 local terms energy: -88.933154 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -260.570544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.570544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.671699 (E_RNA) where: Base-Base interactions energy: -164.731 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.185 local terms energy: -95.756083 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -238.520192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.520192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.540043 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.093 local terms energy: -96.652573 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -251.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.972640 (E_RNA) where: Base-Base interactions energy: -155.763 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.109 local terms energy: -96.100899 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -234.557768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.557768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.631303 (E_RNA) where: Base-Base interactions energy: -142.497 where: short stacking energy: -61.724 Base-Backbone interact. energy: 0.997 local terms energy: -93.131371 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -207.360592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.360592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547955 (E_RNA) where: Base-Base interactions energy: -132.245 where: short stacking energy: -56.665 Base-Backbone interact. energy: 2.051 local terms energy: -77.354094 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -366.468740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468740 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.271 local terms energy: -115.664736 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -318.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719398 (E_RNA) where: Base-Base interactions energy: -205.309 where: short stacking energy: -114.200 Base-Backbone interact. energy: -1.050 local terms energy: -112.360295 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -331.187073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.187073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424809 (E_RNA) where: Base-Base interactions energy: -217.817 where: short stacking energy: -107.413 Base-Backbone interact. energy: -2.298 local terms energy: -111.310033 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -283.496157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.496157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.553503 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -85.996 Base-Backbone interact. energy: -0.234 local terms energy: -98.993709 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -278.665195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.665195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.956956 (E_RNA) where: Base-Base interactions energy: -171.120 where: short stacking energy: -77.100 Base-Backbone interact. energy: -2.142 local terms energy: -105.695576 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -17.340 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: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -248.280024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.280024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.298720 (E_RNA) where: Base-Base interactions energy: -155.273 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.125 local terms energy: -92.900850 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -260.421666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.421666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421666 (E_RNA) where: Base-Base interactions energy: -170.294 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.359 local terms energy: -89.768330 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -249.726815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.726815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.067705 (E_RNA) where: Base-Base interactions energy: -148.250 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.136 local terms energy: -101.682304 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -221.482078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.482078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509800 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -60.104 Base-Backbone interact. energy: 2.427 local terms energy: -70.307321 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -227.900668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.900668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.940576 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.200 local terms energy: -87.857773 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -369.189569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.189569 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.837 local terms energy: -111.620187 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -317.463884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.463884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.497628 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.252 local terms energy: -128.231756 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -316.703621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.703621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.735923 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -87.130 Base-Backbone interact. energy: -1.061 local terms energy: -102.693504 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -292.409773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.409773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.427700 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.294 local terms energy: -114.447457 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -292.862673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.862673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.947750 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.418 local terms energy: -103.056796 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -21.167 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -235.782654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812882 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -75.163 Base-Backbone interact. energy: -0.028 local terms energy: -90.626674 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -258.223907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.223907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.464537 (E_RNA) where: Base-Base interactions energy: -173.845 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.019 local terms energy: -84.600516 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -254.052317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.052317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.103714 (E_RNA) where: Base-Base interactions energy: -171.210 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.830 local terms energy: -82.063143 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -227.808718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.808718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.988176 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.297 local terms energy: -97.410951 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -18.621 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -209.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.911652 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.304 local terms energy: -69.938357 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -368.746378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.746378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856537 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.666 local terms energy: -117.401690 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -343.705848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.705848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.726475 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -98.343 Base-Backbone interact. energy: -0.773 local terms energy: -115.006122 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -299.586920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746527 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -109.449 Base-Backbone interact. energy: -0.116 local terms energy: -113.536400 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -285.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042706 (E_RNA) where: Base-Base interactions energy: -188.805 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.199 local terms energy: -97.039136 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -273.587854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.587854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.753502 (E_RNA) where: Base-Base interactions energy: -162.786 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.229 local terms energy: -110.738589 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -250.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.065689 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.254 local terms energy: -90.520331 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -217.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.639410 (E_RNA) where: Base-Base interactions energy: -126.440 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.557 local terms energy: -90.643192 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -7.182 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -226.031116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047219 (E_RNA) where: Base-Base interactions energy: -139.738 where: short stacking energy: -65.997 Base-Backbone interact. energy: 0.166 local terms energy: -86.475392 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -233.819425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.863596 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.270 local terms energy: -94.332476 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -198.720118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840825 (E_RNA) where: Base-Base interactions energy: -127.967 where: short stacking energy: -57.983 Base-Backbone interact. energy: 0.835 local terms energy: -71.709362 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -376.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987363 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.398 local terms energy: -108.678322 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -26.713 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -320.010057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.050956 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -102.275 Base-Backbone interact. energy: 0.668 local terms energy: -117.148923 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -287.699977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.849127 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.041 local terms energy: -111.124967 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -22.541 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -275.676079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.676079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687457 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -96.429 Base-Backbone interact. energy: 2.490 local terms energy: -102.228910 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -273.405477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.431612 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -92.299 Base-Backbone interact. energy: 0.786 local terms energy: -108.918784 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -269.806097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.806097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883648 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -79.306 Base-Backbone interact. energy: -1.019 local terms energy: -94.279537 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -256.516094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.516094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.781497 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -86.142 Base-Backbone interact. energy: -1.001 local terms energy: -97.677329 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -23.563 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -230.433250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.568810 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.286 local terms energy: -87.257261 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -207.277934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.277934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603979 (E_RNA) where: Base-Base interactions energy: -116.449 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.504 local terms energy: -90.651282 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -214.564812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.708392 (E_RNA) where: Base-Base interactions energy: -143.379 where: short stacking energy: -61.960 Base-Backbone interact. energy: 1.188 local terms energy: -72.517911 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -11.685 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -364.229499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359524 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -105.768 Base-Backbone interact. energy: -1.013 local terms energy: -108.552344 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -314.198293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.198293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.477360 (E_RNA) where: Base-Base interactions energy: -196.451 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.666 local terms energy: -117.360410 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -307.708130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.708130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.787045 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.031 local terms energy: -112.455224 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -291.274965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.294542 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.337 local terms energy: -105.464200 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -263.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.484080 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.158 local terms energy: -103.433014 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -270.779357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.779357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840151 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.024 local terms energy: -105.274926 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -246.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.516009 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -72.008 Base-Backbone interact. energy: 0.019 local terms energy: -78.555555 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -228.126324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.126324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.192427 (E_RNA) where: Base-Base interactions energy: -130.727 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.842 local terms energy: -96.623650 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -236.797812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.945935 (E_RNA) where: Base-Base interactions energy: -149.801 where: short stacking energy: -61.520 Base-Backbone interact. energy: 0.035 local terms energy: -87.180199 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -203.701266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746931 (E_RNA) where: Base-Base interactions energy: -116.365 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.497 local terms energy: -86.884227 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -363.258406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284959 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.800 local terms energy: -112.438568 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -305.024086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.024086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050428 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.728 local terms energy: -103.475931 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -296.885792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.885792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905314 (E_RNA) where: Base-Base interactions energy: -188.901 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.503 local terms energy: -108.507196 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -293.401594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.427353 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.876 local terms energy: -109.072721 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -282.312064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.312064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405276 (E_RNA) where: Base-Base interactions energy: -179.037 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.320 local terms energy: -103.048532 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -256.888537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.888537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.985253 (E_RNA) where: Base-Base interactions energy: -165.168 where: short stacking energy: -78.523 Base-Backbone interact. energy: 0.592 local terms energy: -92.409830 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -222.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864036 (E_RNA) where: Base-Base interactions energy: -132.084 where: short stacking energy: -68.725 Base-Backbone interact. energy: 0.858 local terms energy: -91.638733 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -208.038764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.038764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.216625 (E_RNA) where: Base-Base interactions energy: -123.945 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.358 local terms energy: -83.913050 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -11.969 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -239.402460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.412589 (E_RNA) where: Base-Base interactions energy: -155.907 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.058 local terms energy: -83.448032 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -215.784880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902661 (E_RNA) where: Base-Base interactions energy: -137.522 where: short stacking energy: -58.556 Base-Backbone interact. energy: -0.162 local terms energy: -78.218106 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -365.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567598 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -108.024 Base-Backbone interact. energy: -1.239 local terms energy: -116.558207 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -295.488380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.688103 (E_RNA) where: Base-Base interactions energy: -190.474 where: short stacking energy: -98.976 Base-Backbone interact. energy: -1.394 local terms energy: -103.820210 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -300.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.208111 (E_RNA) where: Base-Base interactions energy: -199.656 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.499 local terms energy: -101.053650 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -279.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.322859 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -100.033 Base-Backbone interact. energy: -1.083 local terms energy: -101.842834 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -265.700139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.708108 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -96.125 Base-Backbone interact. energy: 1.009 local terms energy: -93.356262 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -257.536884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.536884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.995322 (E_RNA) where: Base-Base interactions energy: -162.314 where: short stacking energy: -83.827 Base-Backbone interact. energy: -0.084 local terms energy: -95.598130 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -245.357287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.357287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.240102 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.384 local terms energy: -95.418646 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -212.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.150965 (E_RNA) where: Base-Base interactions energy: -117.867 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.224 local terms energy: -94.060133 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -236.955920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.955920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.960562 (E_RNA) where: Base-Base interactions energy: -144.376 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.160 local terms energy: -92.423992 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -217.026607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.026607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.206418 (E_RNA) where: Base-Base interactions energy: -131.947 where: short stacking energy: -62.154 Base-Backbone interact. energy: 0.865 local terms energy: -86.124088 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -17.065 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -371.727124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.795596 (E_RNA) where: Base-Base interactions energy: -250.442 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.442 local terms energy: -120.911608 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -30.273 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -313.536891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.536891 (E_RNA) where: Base-Base interactions energy: -191.401 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.999 local terms energy: -121.137100 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -295.961109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.961109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044748 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.559 local terms energy: -115.573519 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -19.587 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: 442 Temperature: 1.050000 Total energy: -292.418175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.418175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464127 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -91.937 Base-Backbone interact. energy: 1.149 local terms energy: -97.572520 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -263.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.468203 (E_RNA) where: Base-Base interactions energy: -159.676 where: short stacking energy: -86.244 Base-Backbone interact. energy: -0.252 local terms energy: -103.540242 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -22.080 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -258.788876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.878029 (E_RNA) where: Base-Base interactions energy: -178.755 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.909 local terms energy: -79.214869 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -240.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910612 (E_RNA) where: Base-Base interactions energy: -163.028 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.420 local terms energy: -77.462283 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -246.475877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.475877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761454 (E_RNA) where: Base-Base interactions energy: -148.844 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.061 local terms energy: -97.856451 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -213.491912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.760970 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -61.383 Base-Backbone interact. energy: 0.812 local terms energy: -86.882076 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -220.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.250362 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.405 local terms energy: -82.241399 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -360.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.276068 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -102.180 Base-Backbone interact. energy: -1.156 local terms energy: -114.207052 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -301.349584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.445491 (E_RNA) where: Base-Base interactions energy: -187.666 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.555 local terms energy: -113.224077 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -293.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587307 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -82.996 Base-Backbone interact. energy: -1.884 local terms energy: -113.488595 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -285.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.367262 (E_RNA) where: Base-Base interactions energy: -164.154 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.216 local terms energy: -121.997668 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -269.780066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.780066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845543 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -79.853 Base-Backbone interact. energy: 0.211 local terms energy: -102.983345 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -264.398204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.398204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398204 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -74.961 Base-Backbone interact. energy: 1.288 local terms energy: -96.461798 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -260.854789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.854789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.962445 (E_RNA) where: Base-Base interactions energy: -159.445 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.797 local terms energy: -100.720726 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -239.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497820 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.113 local terms energy: -85.899674 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -214.933162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.933162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.558602 (E_RNA) where: Base-Base interactions energy: -124.293 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.909 local terms energy: -91.356199 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -13.083 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -218.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.364481 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -77.044 Base-Backbone interact. energy: 1.261 local terms energy: -89.406927 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -360.275983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.275983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300355 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -106.202 Base-Backbone interact. energy: -1.243 local terms energy: -118.264676 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -295.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.505428 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.272 local terms energy: -115.624595 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -306.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.057878 (E_RNA) where: Base-Base interactions energy: -205.015 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.364 local terms energy: -101.678712 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -283.155588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.422841 (E_RNA) where: Base-Base interactions energy: -177.348 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.172 local terms energy: -105.902812 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -27.431 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -258.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.176705 (E_RNA) where: Base-Base interactions energy: -165.823 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.207 local terms energy: -92.146929 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -259.602112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.602112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.783312 (E_RNA) where: Base-Base interactions energy: -159.597 where: short stacking energy: -67.198 Base-Backbone interact. energy: 0.066 local terms energy: -100.252848 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -238.743555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743555 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.541 local terms energy: -82.657839 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -231.649188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.649188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.697535 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -76.812 Base-Backbone interact. energy: 0.226 local terms energy: -89.175086 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -214.136730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.943149 (E_RNA) where: Base-Base interactions energy: -118.499 where: short stacking energy: -77.008 Base-Backbone interact. energy: 0.323 local terms energy: -96.767055 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -212.274626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.448573 (E_RNA) where: Base-Base interactions energy: -119.347 where: short stacking energy: -54.696 Base-Backbone interact. energy: 0.804 local terms energy: -93.905333 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -362.137656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.137656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137656 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.421 local terms energy: -119.567170 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -302.710553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.719540 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -98.514 Base-Backbone interact. energy: 0.006 local terms energy: -107.268710 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -293.255267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.255267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.275922 (E_RNA) where: Base-Base interactions energy: -179.330 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.244 local terms energy: -113.702004 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -271.804922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850236 (E_RNA) where: Base-Base interactions energy: -186.151 where: short stacking energy: -92.943 Base-Backbone interact. energy: 0.549 local terms energy: -86.248198 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -276.278928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.278928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304235 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -76.182 Base-Backbone interact. energy: 1.001 local terms energy: -107.614874 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -250.431612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.431612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.460743 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.841 local terms energy: -95.011796 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -248.236568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262746 (E_RNA) where: Base-Base interactions energy: -151.185 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.461 local terms energy: -96.617165 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -219.702461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.702461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.743302 (E_RNA) where: Base-Base interactions energy: -133.537 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.725 local terms energy: -85.480777 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -234.266601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.266601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.459120 (E_RNA) where: Base-Base interactions energy: -150.434 where: short stacking energy: -69.835 Base-Backbone interact. energy: -1.292 local terms energy: -82.732850 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -177.183309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.183309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.246122 (E_RNA) where: Base-Base interactions energy: -120.883 where: short stacking energy: -63.888 Base-Backbone interact. energy: 2.348 local terms energy: -58.710856 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -356.524070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.524070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620162 (E_RNA) where: Base-Base interactions energy: -238.933 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.877 local terms energy: -116.809806 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -294.756437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.756437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.937054 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.966 local terms energy: -119.387556 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -284.785118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.785118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.985085 (E_RNA) where: Base-Base interactions energy: -174.153 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.058 local terms energy: -110.774564 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -280.446590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.446590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.607046 (E_RNA) where: Base-Base interactions energy: -166.930 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.446 local terms energy: -113.230779 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -279.697250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910791 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.268 local terms energy: -108.571276 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -280.244772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.301306 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -85.597 Base-Backbone interact. energy: -0.616 local terms energy: -101.060220 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -273.228950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.228950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367264 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.292 local terms energy: -102.191224 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -220.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.472032 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.146 local terms energy: -90.153756 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -207.395880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443100 (E_RNA) where: Base-Base interactions energy: -131.701 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.282 local terms energy: -75.460083 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -200.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.192223 (E_RNA) where: Base-Base interactions energy: -125.932 where: short stacking energy: -53.929 Base-Backbone interact. energy: 0.907 local terms energy: -75.167140 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -360.351821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.351821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477475 (E_RNA) where: Base-Base interactions energy: -243.622 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.266 local terms energy: -116.589512 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -318.376298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.376298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.453872 (E_RNA) where: Base-Base interactions energy: -193.161 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.942 local terms energy: -124.351470 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -302.621591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.621591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.621591 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -100.985 Base-Backbone interact. energy: -2.115 local terms energy: -108.421212 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -275.662459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.744110 (E_RNA) where: Base-Base interactions energy: -172.484 where: short stacking energy: -94.244 Base-Backbone interact. energy: -1.107 local terms energy: -102.153889 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -249.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.049631 (E_RNA) where: Base-Base interactions energy: -160.551 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.100 local terms energy: -88.398857 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -259.440026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.440026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.592348 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.119 local terms energy: -86.073528 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -264.619410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.619410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.705273 (E_RNA) where: Base-Base interactions energy: -171.490 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.203 local terms energy: -93.012601 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -253.816924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.816924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.965850 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.115 local terms energy: -106.931720 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -217.411981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.448202 (E_RNA) where: Base-Base interactions energy: -128.260 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.041 local terms energy: -89.146572 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -208.670936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.670936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.721752 (E_RNA) where: Base-Base interactions energy: -132.138 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.516 local terms energy: -76.067282 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -356.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.488574 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.664 local terms energy: -116.560776 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -309.159405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.159405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.159405 (E_RNA) where: Base-Base interactions energy: -193.732 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.032 local terms energy: -115.395956 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -304.027518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.027518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065617 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.037 local terms energy: -109.992320 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -263.334592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.334592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.391424 (E_RNA) where: Base-Base interactions energy: -163.385 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.129 local terms energy: -99.877092 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -261.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072777 (E_RNA) where: Base-Base interactions energy: -166.887 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.281 local terms energy: -93.904327 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -264.014731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.018364 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.806 local terms energy: -87.466500 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -255.557603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.564749 (E_RNA) where: Base-Base interactions energy: -165.831 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.602 local terms energy: -89.131699 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -253.551658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.551658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.551658 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.185 local terms energy: -92.279204 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -205.178547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.178547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.257966 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -54.717 Base-Backbone interact. energy: 0.018 local terms energy: -97.135290 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -212.190850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.190850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.201500 (E_RNA) where: Base-Base interactions energy: -135.636 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.393 local terms energy: -76.172999 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -350.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547689 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.726 local terms energy: -119.313718 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -322.493630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.493630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.493630 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.331 local terms energy: -117.724631 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -293.890868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072435 (E_RNA) where: Base-Base interactions energy: -181.775 where: short stacking energy: -107.148 Base-Backbone interact. energy: 0.284 local terms energy: -112.582339 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -25.676 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -281.738839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.093317 (E_RNA) where: Base-Base interactions energy: -176.724 where: short stacking energy: -85.704 Base-Backbone interact. energy: -0.374 local terms energy: -104.995380 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -18.898 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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -292.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.055667 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.047 local terms energy: -112.642651 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -265.788451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788451 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -81.303 Base-Backbone interact. energy: 0.457 local terms energy: -97.577836 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -236.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.874482 (E_RNA) where: Base-Base interactions energy: -145.390 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.456 local terms energy: -91.027861 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -229.329719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.329719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381643 (E_RNA) where: Base-Base interactions energy: -127.204 where: short stacking energy: -71.323 Base-Backbone interact. energy: 0.892 local terms energy: -103.070483 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -197.493872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.493872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.587147 (E_RNA) where: Base-Base interactions energy: -115.974 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.077 local terms energy: -81.536158 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -185.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.926023 (E_RNA) where: Base-Base interactions energy: -119.383 where: short stacking energy: -60.953 Base-Backbone interact. energy: 0.858 local terms energy: -67.401127 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -354.616517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.616517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.626594 (E_RNA) where: Base-Base interactions energy: -235.132 where: short stacking energy: -98.070 Base-Backbone interact. energy: -1.830 local terms energy: -117.663644 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -326.968450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051758 (E_RNA) where: Base-Base interactions energy: -207.381 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.373 local terms energy: -119.298622 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -25.515 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: 450 Temperature: 1.000000 Total energy: -290.776953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.776953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.893977 (E_RNA) where: Base-Base interactions energy: -181.658 where: short stacking energy: -99.133 Base-Backbone interact. energy: -0.873 local terms energy: -108.363015 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -21.377 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -289.514647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.612780 (E_RNA) where: Base-Base interactions energy: -188.538 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.816 local terms energy: -100.258605 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -290.645925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.782802 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -85.524 Base-Backbone interact. energy: -1.469 local terms energy: -104.096156 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -259.363448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.363448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.553457 (E_RNA) where: Base-Base interactions energy: -172.631 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.290 local terms energy: -86.632275 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -237.575236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.575236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613287 (E_RNA) where: Base-Base interactions energy: -143.649 where: short stacking energy: -63.754 Base-Backbone interact. energy: -1.419 local terms energy: -92.544913 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -218.071216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.071216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.328236 (E_RNA) where: Base-Base interactions energy: -126.064 where: short stacking energy: -71.335 Base-Backbone interact. energy: 0.301 local terms energy: -92.564803 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -213.994575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.994575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.226531 (E_RNA) where: Base-Base interactions energy: -129.379 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.828 local terms energy: -85.019671 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -212.200764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.200764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782109 (E_RNA) where: Base-Base interactions energy: -124.647 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.555 local terms energy: -89.579989 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -367.755468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.755468 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.874 local terms energy: -109.474709 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -315.852988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.852988 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.143 local terms energy: -121.516348 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -290.731179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.731179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.907448 (E_RNA) where: Base-Base interactions energy: -187.061 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.237 local terms energy: -103.608976 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.255 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -300.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.219739 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.126 local terms energy: -104.894760 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -276.111827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.111827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.341429 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.169 local terms energy: -102.802853 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -16.171 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -259.754508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.754508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.882347 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -75.187 Base-Backbone interact. energy: -1.396 local terms energy: -96.871504 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -15.091 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -234.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.870231 (E_RNA) where: Base-Base interactions energy: -144.212 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.168 local terms energy: -90.490182 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -219.012098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.012098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.050307 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.423 local terms energy: -84.363432 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -207.921819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.921819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289220 (E_RNA) where: Base-Base interactions energy: -126.230 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.195 local terms energy: -82.864532 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -230.813574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.813574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.979007 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -76.184 Base-Backbone interact. energy: 1.285 local terms energy: -84.658392 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -375.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.476405 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -108.266 Base-Backbone interact. energy: -1.998 local terms energy: -119.101835 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -305.231641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.231641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232407 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.099 local terms energy: -108.227688 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -303.797101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938275 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.301 local terms energy: -111.862265 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -272.348159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.348159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.348159 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.282 local terms energy: -93.462023 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -258.608327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.608327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.616395 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.003 local terms energy: -94.209029 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -236.718870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.718870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.787454 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.351 local terms energy: -81.802583 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -264.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.942498 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.508 local terms energy: -93.253694 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -220.467593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.467593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.933226 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -59.854 Base-Backbone interact. energy: -2.044 local terms energy: -78.428003 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -246.620687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.620687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.718163 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.917 local terms energy: -87.942057 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -218.131518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.148946 (E_RNA) where: Base-Base interactions energy: -141.542 where: short stacking energy: -60.881 Base-Backbone interact. energy: 0.863 local terms energy: -77.470259 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -367.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033243 (E_RNA) where: Base-Base interactions energy: -250.818 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.660 local terms energy: -116.555157 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -291.896330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.405223 (E_RNA) where: Base-Base interactions energy: -181.960 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.054 local terms energy: -110.390884 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -314.799189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.799189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.803007 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.503 local terms energy: -104.720025 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -268.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573956 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -96.873 Base-Backbone interact. energy: 6.359 local terms energy: -99.834210 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -268.422225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.455016 (E_RNA) where: Base-Base interactions energy: -166.363 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.094 local terms energy: -101.997841 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -259.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.833438 (E_RNA) where: Base-Base interactions energy: -150.969 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.273 local terms energy: -108.591622 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -255.419449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.419449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.419449 (E_RNA) where: Base-Base interactions energy: -168.314 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.139 local terms energy: -86.966373 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.250000 Total energy: -213.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264055 (E_RNA) where: Base-Base interactions energy: -129.348 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.230 local terms energy: -83.686216 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -223.256834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.256834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.337366 (E_RNA) where: Base-Base interactions energy: -137.303 where: short stacking energy: -67.262 Base-Backbone interact. energy: 1.727 local terms energy: -87.760779 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -216.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.948397 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.540 local terms energy: -80.431243 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -371.302539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.302539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444046 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.686 local terms energy: -111.378351 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -310.426358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.426358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.486747 (E_RNA) where: Base-Base interactions energy: -180.116 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.117 local terms energy: -130.254315 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -316.890143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.890143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.024404 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -100.864 Base-Backbone interact. energy: 0.483 local terms energy: -108.657631 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -276.853351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.853351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.076844 (E_RNA) where: Base-Base interactions energy: -176.461 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.464 local terms energy: -100.152264 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.127 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -272.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.103961 (E_RNA) where: Base-Base interactions energy: -163.194 where: short stacking energy: -96.099 Base-Backbone interact. energy: -1.295 local terms energy: -107.614775 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -256.864906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.864906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.276526 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.008 local terms energy: -89.379541 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -256.319738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.319738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.348426 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.508 local terms energy: -85.013525 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -241.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031211 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -65.170 Base-Backbone interact. energy: -0.786 local terms energy: -87.593605 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -202.555955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.555955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.608933 (E_RNA) where: Base-Base interactions energy: -120.971 where: short stacking energy: -67.901 Base-Backbone interact. energy: 0.462 local terms energy: -82.099324 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -205.550859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.550859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.665026 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.148 local terms energy: -78.347414 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -357.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.080260 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -107.017 Base-Backbone interact. energy: -2.129 local terms energy: -112.953430 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -317.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875425 (E_RNA) where: Base-Base interactions energy: -204.872 where: short stacking energy: -103.091 Base-Backbone interact. energy: 1.033 local terms energy: -114.036036 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -297.383604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.383604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.383604 (E_RNA) where: Base-Base interactions energy: -187.464 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.261 local terms energy: -109.658008 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -298.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.946790 (E_RNA) where: Base-Base interactions energy: -192.209 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.252 local terms energy: -106.485984 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -256.636672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.680910 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.269 local terms energy: -102.912661 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -249.404191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.404191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408079 (E_RNA) where: Base-Base interactions energy: -159.032 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.316 local terms energy: -90.059959 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -248.256883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.256883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287673 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.934 local terms energy: -89.659338 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -207.876508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.876508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.760628 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -61.632 Base-Backbone interact. energy: -1.104 local terms energy: -96.681942 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -217.006711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.006711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.007779 (E_RNA) where: Base-Base interactions energy: -132.594 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.655 local terms energy: -83.758796 where: bonds (distance) C4'-P energy: -5.025 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -203.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875913 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -49.117 Base-Backbone interact. energy: -2.150 local terms energy: -79.604623 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -366.431893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.431893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.506588 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.107 local terms energy: -107.437466 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -336.713916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.713916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.713916 (E_RNA) where: Base-Base interactions energy: -224.477 where: short stacking energy: -97.506 Base-Backbone interact. energy: -0.333 local terms energy: -111.903999 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -301.093971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.093971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.225770 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -92.942 Base-Backbone interact. energy: -0.191 local terms energy: -110.444313 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -282.956873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.956873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.007485 (E_RNA) where: Base-Base interactions energy: -175.038 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.083 local terms energy: -107.886594 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -280.419493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.419493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.549822 (E_RNA) where: Base-Base interactions energy: -173.411 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.116 local terms energy: -107.021997 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -246.792094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.792094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130248 (E_RNA) where: Base-Base interactions energy: -149.784 where: short stacking energy: -74.878 Base-Backbone interact. energy: -0.867 local terms energy: -96.478975 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -17.509 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -233.068069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.068069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087133 (E_RNA) where: Base-Base interactions energy: -140.839 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.391 local terms energy: -91.856857 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -237.673730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.673730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.738306 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -79.698 Base-Backbone interact. energy: 1.553 local terms energy: -86.148191 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -227.736412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.736412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116168 (E_RNA) where: Base-Base interactions energy: -134.283 where: short stacking energy: -71.785 Base-Backbone interact. energy: 5.958 local terms energy: -99.791332 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -220.430910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.452580 (E_RNA) where: Base-Base interactions energy: -131.333 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.733 local terms energy: -88.386281 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -372.847032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026254 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.759 local terms energy: -114.053972 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.245 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -342.550503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.620340 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.728 local terms energy: -114.976199 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -25.669 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -308.345765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.345765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345765 (E_RNA) where: Base-Base interactions energy: -204.555 where: short stacking energy: -104.026 Base-Backbone interact. energy: -1.663 local terms energy: -102.127356 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -277.903192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950625 (E_RNA) where: Base-Base interactions energy: -167.464 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.377 local terms energy: -110.109823 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -282.834924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.834924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.857260 (E_RNA) where: Base-Base interactions energy: -184.385 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.450 local terms energy: -98.022919 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -242.968700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.968700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.968700 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -74.411 Base-Backbone interact. energy: 0.295 local terms energy: -90.913757 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -264.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692089 (E_RNA) where: Base-Base interactions energy: -170.372 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.829 local terms energy: -93.490954 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -272.445974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.445974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473364 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.653 local terms energy: -97.565696 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -226.653515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.653515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.138590 (E_RNA) where: Base-Base interactions energy: -127.596 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.481 local terms energy: -101.023379 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -20.394 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -221.132655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.132655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.132655 (E_RNA) where: Base-Base interactions energy: -142.349 where: short stacking energy: -66.630 Base-Backbone interact. energy: -0.116 local terms energy: -78.667250 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -344.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.385244 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -108.093 Base-Backbone interact. energy: 1.278 local terms energy: -121.021165 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -363.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.591896 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.760 local terms energy: -114.841617 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -310.661074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.666564 (E_RNA) where: Base-Base interactions energy: -210.819 where: short stacking energy: -96.211 Base-Backbone interact. energy: -0.277 local terms energy: -99.571083 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -298.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113226 (E_RNA) where: Base-Base interactions energy: -199.514 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.219 local terms energy: -98.380066 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -270.818326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818326 (E_RNA) where: Base-Base interactions energy: -166.586 where: short stacking energy: -86.225 Base-Backbone interact. energy: -0.208 local terms energy: -104.024413 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -258.346977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.346977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.439988 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.098 local terms energy: -95.689518 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.037 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -242.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.927598 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.363 local terms energy: -99.992989 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -248.758203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.758203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.849376 (E_RNA) where: Base-Base interactions energy: -165.476 where: short stacking energy: -72.995 Base-Backbone interact. energy: 0.131 local terms energy: -83.504089 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -13.235 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: 458 Temperature: 1.300000 Total energy: -223.924285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.924285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.238554 (E_RNA) where: Base-Base interactions energy: -143.156 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.266 local terms energy: -80.816427 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -9.743 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -194.364888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.364888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.612338 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -50.379 Base-Backbone interact. energy: -0.374 local terms energy: -86.479835 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -343.579298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.579298 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.533 local terms energy: -99.470383 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -358.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.367818 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -100.933 Base-Backbone interact. energy: -2.750 local terms energy: -104.428527 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -295.400209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.400209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474063 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -93.801 Base-Backbone interact. energy: 0.020 local terms energy: -91.488807 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -265.168273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.197325 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -89.481 Base-Backbone interact. energy: 0.290 local terms energy: -101.987907 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -287.613902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.613902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.707415 (E_RNA) where: Base-Base interactions energy: -186.723 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.240 local terms energy: -100.744712 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -284.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.673280 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.269 local terms energy: -111.346355 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -259.501072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.501072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.593958 (E_RNA) where: Base-Base interactions energy: -164.127 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.992 local terms energy: -94.475549 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -227.690534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708067 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -73.963 Base-Backbone interact. energy: -0.775 local terms energy: -78.168180 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -226.862890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.862890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.862890 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.136 local terms energy: -77.021466 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -198.706611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.706611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.110840 (E_RNA) where: Base-Base interactions energy: -114.791 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.136 local terms energy: -84.184406 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -364.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.928914 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -117.770 Base-Backbone interact. energy: -2.512 local terms energy: -110.220829 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -355.222489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.222489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.222489 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.430 local terms energy: -110.474469 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -305.633468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.633468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701528 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.208 local terms energy: -111.666352 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -288.731315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.731315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.139076 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.736 local terms energy: -113.080883 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -278.755398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.755398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801375 (E_RNA) where: Base-Base interactions energy: -175.078 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.144 local terms energy: -103.579180 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -265.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.831379 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -92.912 Base-Backbone interact. energy: 2.501 local terms energy: -97.872746 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -241.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.059707 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.461 local terms energy: -74.615681 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -229.381531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.381531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.435398 (E_RNA) where: Base-Base interactions energy: -150.405 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.085 local terms energy: -78.945761 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -229.183853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.183853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.224824 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.123 local terms energy: -88.043485 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -188.708556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.708556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.617232 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.479 local terms energy: -79.017172 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -7.986 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -359.590189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.590189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.590189 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -106.333 Base-Backbone interact. energy: 0.552 local terms energy: -117.649869 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -352.805489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.805489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895131 (E_RNA) where: Base-Base interactions energy: -249.506 where: short stacking energy: -96.927 Base-Backbone interact. energy: 1.123 local terms energy: -104.512038 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -25.823 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -295.974106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.039628 (E_RNA) where: Base-Base interactions energy: -189.910 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.732 local terms energy: -105.397379 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -290.626689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.811415 (E_RNA) where: Base-Base interactions energy: -175.667 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.040 local terms energy: -115.103546 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -298.977548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.977548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088483 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.340 local terms energy: -109.319120 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -265.962402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.962402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.996810 (E_RNA) where: Base-Base interactions energy: -165.688 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.884 local terms energy: -99.425401 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -248.274692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.274692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.405896 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.448 local terms energy: -97.432965 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -244.670367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.734580 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.400 local terms energy: -85.777747 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -216.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.420407 (E_RNA) where: Base-Base interactions energy: -139.671 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.912 local terms energy: -75.837242 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -183.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.850513 (E_RNA) where: Base-Base interactions energy: -117.394 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.540 local terms energy: -65.916624 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -361.551019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.551019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781292 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.658 local terms energy: -125.081867 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -27.293 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -352.817837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.817837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.821318 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -102.745 Base-Backbone interact. energy: -1.944 local terms energy: -115.137193 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -287.842791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.842791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.842791 (E_RNA) where: Base-Base interactions energy: -181.619 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.021 local terms energy: -106.202237 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -269.000236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.073863 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -72.894 Base-Backbone interact. energy: -1.767 local terms energy: -98.774753 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -268.412663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.412663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.563788 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -87.172 Base-Backbone interact. energy: -0.359 local terms energy: -101.470452 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -252.023078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.023078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181718 (E_RNA) where: Base-Base interactions energy: -157.945 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.345 local terms energy: -93.891454 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -244.111320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.111320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.196087 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.834 local terms energy: -93.261931 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -17.358 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -239.529820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.529820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.813908 (E_RNA) where: Base-Base interactions energy: -152.407 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.386 local terms energy: -87.021192 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -14.806 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -244.581494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.581494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.612003 (E_RNA) where: Base-Base interactions energy: -171.218 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.410 local terms energy: -72.983619 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -225.941834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.941834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.988106 (E_RNA) where: Base-Base interactions energy: -134.277 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.704 local terms energy: -91.007847 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -371.650937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759010 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.390 local terms energy: -117.372404 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -358.249602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.249602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.441881 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -111.434 Base-Backbone interact. energy: -1.624 local terms energy: -122.383471 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -305.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.262476 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.113 local terms energy: -110.185619 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -280.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810206 (E_RNA) where: Base-Base interactions energy: -179.107 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.149 local terms energy: -101.553893 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -268.874874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.874874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.043435 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -74.188 Base-Backbone interact. energy: -1.902 local terms energy: -100.650166 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -258.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.671338 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -79.497 Base-Backbone interact. energy: 1.255 local terms energy: -104.656473 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -246.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.385607 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.629 local terms energy: -79.700445 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -250.445810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.445810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.473774 (E_RNA) where: Base-Base interactions energy: -152.611 where: short stacking energy: -65.682 Base-Backbone interact. energy: -0.322 local terms energy: -97.540165 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -241.722488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.722488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.835460 (E_RNA) where: Base-Base interactions energy: -147.424 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.631 local terms energy: -93.780490 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -224.739145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.995939 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.173 local terms energy: -93.206429 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -17.401 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -359.654581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.654581 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.415 local terms energy: -108.832167 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -347.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.018322 (E_RNA) where: Base-Base interactions energy: -228.531 where: short stacking energy: -102.407 Base-Backbone interact. energy: -0.855 local terms energy: -118.632560 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -311.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.947502 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.684 local terms energy: -110.434548 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -300.036624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050344 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -93.983 Base-Backbone interact. energy: -1.129 local terms energy: -104.445632 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -264.036452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.230080 (E_RNA) where: Base-Base interactions energy: -165.443 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.169 local terms energy: -98.617956 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -21.509 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -249.309925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.410040 (E_RNA) where: Base-Base interactions energy: -158.450 where: short stacking energy: -78.900 Base-Backbone interact. energy: -0.114 local terms energy: -90.845373 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -14.504 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -263.696637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.696637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.700764 (E_RNA) where: Base-Base interactions energy: -159.404 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.788 local terms energy: -103.509086 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -260.220044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.220044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.395839 (E_RNA) where: Base-Base interactions energy: -163.120 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.559 local terms energy: -96.717724 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -15.448 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -243.777201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.877800 (E_RNA) where: Base-Base interactions energy: -156.380 where: short stacking energy: -77.424 Base-Backbone interact. energy: -1.010 local terms energy: -86.488302 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -185.628240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.628240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.786874 (E_RNA) where: Base-Base interactions energy: -113.162 where: short stacking energy: -55.668 Base-Backbone interact. energy: -1.224 local terms energy: -71.400618 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -361.241690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.241690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.241690 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -96.703 Base-Backbone interact. energy: 1.707 local terms energy: -103.034661 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -349.038334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.063891 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.165 local terms energy: -118.649108 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -310.127195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.127195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.160951 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -103.927 Base-Backbone interact. energy: 0.173 local terms energy: -108.615373 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -23.564 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -293.324321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.324321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.324321 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.379 local terms energy: -109.923206 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -284.410480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.410480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.428318 (E_RNA) where: Base-Base interactions energy: -190.029 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.252 local terms energy: -94.147121 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -288.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.424801 (E_RNA) where: Base-Base interactions energy: -190.695 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.634 local terms energy: -97.096719 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -252.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.084394 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.611 local terms energy: -104.209104 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -219.349904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.349904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.349904 (E_RNA) where: Base-Base interactions energy: -113.791 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.405 local terms energy: -105.153749 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -225.198015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.238503 (E_RNA) where: Base-Base interactions energy: -135.607 where: short stacking energy: -77.675 Base-Backbone interact. energy: 1.501 local terms energy: -91.132675 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -202.952957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.952957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154395 (E_RNA) where: Base-Base interactions energy: -125.261 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.220 local terms energy: -77.673811 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -360.853543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919238 (E_RNA) where: Base-Base interactions energy: -248.666 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.481 local terms energy: -111.771850 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -351.949165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981954 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -112.670 Base-Backbone interact. energy: -0.846 local terms energy: -113.060195 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -324.462682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.462682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.574378 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.129 local terms energy: -114.865300 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -25.454 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -306.798927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945937 (E_RNA) where: Base-Base interactions energy: -198.251 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.375 local terms energy: -108.320001 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -279.931437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.931437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934755 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.479 local terms energy: -100.464727 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -268.941146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.941146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.993182 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.462 local terms energy: -93.042934 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -221.772022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818932 (E_RNA) where: Base-Base interactions energy: -138.706 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.418 local terms energy: -82.695557 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -252.928551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.928551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.241440 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.165 local terms energy: -94.719953 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -13.213 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: 466 Temperature: 1.300000 Total energy: -217.882475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.882475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.089930 (E_RNA) where: Base-Base interactions energy: -137.991 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.352 local terms energy: -79.747027 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -213.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.739662 (E_RNA) where: Base-Base interactions energy: -123.156 where: short stacking energy: -66.648 Base-Backbone interact. energy: 0.100 local terms energy: -90.683430 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -369.998672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.052432 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.626 local terms energy: -110.408144 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -360.350894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.445677 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.838 local terms energy: -118.448544 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -301.619987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.674501 (E_RNA) where: Base-Base interactions energy: -191.996 where: short stacking energy: -107.615 Base-Backbone interact. energy: -0.176 local terms energy: -109.502366 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -321.863336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.863336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880058 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.358 local terms energy: -114.028538 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -268.275805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.275805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.296655 (E_RNA) where: Base-Base interactions energy: -175.189 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.354 local terms energy: -92.752895 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -254.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.143246 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.154 local terms energy: -97.874311 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -242.655414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.655414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.703067 (E_RNA) where: Base-Base interactions energy: -149.708 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.107 local terms energy: -92.888386 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -233.450112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.638813 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.338 local terms energy: -90.234156 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -19.656 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -206.577755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.577755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.495489 (E_RNA) where: Base-Base interactions energy: -110.294 where: short stacking energy: -54.361 Base-Backbone interact. energy: 0.731 local terms energy: -97.932133 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -197.497539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.497539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.669171 (E_RNA) where: Base-Base interactions energy: -110.431 where: short stacking energy: -57.954 Base-Backbone interact. energy: -0.611 local terms energy: -86.627046 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -368.785907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.785907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852153 (E_RNA) where: Base-Base interactions energy: -248.649 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.564 local terms energy: -119.639127 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -353.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853144 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.636 local terms energy: -110.615268 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -307.814668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.984872 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.595 local terms energy: -116.086064 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -302.297762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.297762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.397250 (E_RNA) where: Base-Base interactions energy: -193.025 where: short stacking energy: -96.753 Base-Backbone interact. energy: 0.050 local terms energy: -109.422387 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -272.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.069812 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.384 local terms energy: -93.636288 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -249.827759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.827759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.845610 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.410 local terms energy: -91.909253 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -251.594975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.594975 (E_RNA) where: Base-Base interactions energy: -163.332 where: short stacking energy: -75.694 Base-Backbone interact. energy: 0.891 local terms energy: -89.154468 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -217.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179099 (E_RNA) where: Base-Base interactions energy: -132.955 where: short stacking energy: -62.993 Base-Backbone interact. energy: 1.303 local terms energy: -86.527355 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -215.037613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.037613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.400679 (E_RNA) where: Base-Base interactions energy: -121.146 where: short stacking energy: -57.698 Base-Backbone interact. energy: -1.241 local terms energy: -93.013674 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -186.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924338 (E_RNA) where: Base-Base interactions energy: -122.879 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.391 local terms energy: -63.653706 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -4.478 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -369.122563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.164021 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -114.072 Base-Backbone interact. energy: -2.181 local terms energy: -123.253777 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -338.216978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.392494 (E_RNA) where: Base-Base interactions energy: -236.697 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.610 local terms energy: -101.084760 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -314.090707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.090707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.123021 (E_RNA) where: Base-Base interactions energy: -200.826 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.657 local terms energy: -112.640324 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -293.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.809578 (E_RNA) where: Base-Base interactions energy: -177.711 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.586 local terms energy: -115.512144 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -263.500372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.500372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.578705 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -85.542 Base-Backbone interact. energy: -0.286 local terms energy: -95.325761 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -253.665682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.685553 (E_RNA) where: Base-Base interactions energy: -157.717 where: short stacking energy: -73.205 Base-Backbone interact. energy: 0.378 local terms energy: -96.346671 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -237.992129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.992129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.360834 (E_RNA) where: Base-Base interactions energy: -156.320 where: short stacking energy: -79.674 Base-Backbone interact. energy: 0.128 local terms energy: -82.168398 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -212.507446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.507446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575286 (E_RNA) where: Base-Base interactions energy: -130.802 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.442 local terms energy: -81.330702 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -9.387 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -245.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.239650 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.258 local terms energy: -88.213890 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -192.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505715 (E_RNA) where: Base-Base interactions energy: -120.256 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.638 local terms energy: -72.611562 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -376.761893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802746 (E_RNA) where: Base-Base interactions energy: -248.223 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.938 local terms energy: -127.641667 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -333.660107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.705225 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.626 local terms energy: -112.852589 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -314.635102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.635102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.677724 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.093 local terms energy: -117.378116 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -277.119293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.119293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208692 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -80.641 Base-Backbone interact. energy: -1.805 local terms energy: -96.910094 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -14.312 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -274.126045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161107 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -96.306 Base-Backbone interact. energy: 0.430 local terms energy: -101.711446 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -286.382214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.481794 (E_RNA) where: Base-Base interactions energy: -185.534 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.831 local terms energy: -100.117086 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -21.672 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -246.072320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.072320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.251484 (E_RNA) where: Base-Base interactions energy: -168.082 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.097 local terms energy: -78.073311 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -241.519796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.519796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.519796 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -76.913 Base-Backbone interact. energy: 0.278 local terms energy: -83.326108 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -231.236081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.236081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.281040 (E_RNA) where: Base-Base interactions energy: -161.944 where: short stacking energy: -62.278 Base-Backbone interact. energy: -1.265 local terms energy: -68.071888 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -200.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.353154 (E_RNA) where: Base-Base interactions energy: -111.716 where: short stacking energy: -48.341 Base-Backbone interact. energy: 0.309 local terms energy: -88.945590 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -377.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.313919 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -116.039 Base-Backbone interact. energy: -1.528 local terms energy: -111.180315 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -318.296409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.296409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.305191 (E_RNA) where: Base-Base interactions energy: -193.937 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.139 local terms energy: -124.229153 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -324.460778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.460778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.504146 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.575 local terms energy: -108.854381 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -269.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313692 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.183 local terms energy: -96.706772 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -285.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.800057 (E_RNA) where: Base-Base interactions energy: -176.787 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.321 local terms energy: -108.692026 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -265.300470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.300470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.370385 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.281 local terms energy: -95.778075 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -235.383955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.618313 (E_RNA) where: Base-Base interactions energy: -143.832 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.575 local terms energy: -91.211013 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -234.867908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.930740 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.816 local terms energy: -91.449805 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -230.885260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.926298 (E_RNA) where: Base-Base interactions energy: -153.657 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.054 local terms energy: -77.214811 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -215.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.184704 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.178 local terms energy: -82.651464 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -8.744 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -380.424612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.424612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.534886 (E_RNA) where: Base-Base interactions energy: -255.352 where: short stacking energy: -116.715 Base-Backbone interact. energy: -1.010 local terms energy: -124.172924 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -309.135699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.135699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.159209 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -89.670 Base-Backbone interact. energy: 0.502 local terms energy: -119.665786 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -339.832405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.832405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.876283 (E_RNA) where: Base-Base interactions energy: -223.035 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.103 local terms energy: -116.738147 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -264.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.961287 (E_RNA) where: Base-Base interactions energy: -161.653 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.136 local terms energy: -103.172584 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -265.930891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.021616 (E_RNA) where: Base-Base interactions energy: -157.580 where: short stacking energy: -81.561 Base-Backbone interact. energy: 0.011 local terms energy: -108.453121 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -266.738395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.738395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.759307 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.420 local terms energy: -91.613379 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -272.828348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.828348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.843709 (E_RNA) where: Base-Base interactions energy: -168.397 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.158 local terms energy: -104.288282 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -223.612667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.659913 (E_RNA) where: Base-Base interactions energy: -138.585 where: short stacking energy: -65.056 Base-Backbone interact. energy: 0.050 local terms energy: -85.124364 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -254.523567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.523567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523567 (E_RNA) where: Base-Base interactions energy: -162.624 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.396 local terms energy: -91.504015 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -218.457490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.457490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.457490 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -57.136 Base-Backbone interact. energy: -0.954 local terms energy: -84.273535 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -384.259431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.259431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342592 (E_RNA) where: Base-Base interactions energy: -260.353 where: short stacking energy: -126.262 Base-Backbone interact. energy: 0.443 local terms energy: -124.432501 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -331.236846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.236846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417839 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -120.182 Base-Backbone interact. energy: 0.085 local terms energy: -120.137383 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -341.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.960650 (E_RNA) where: Base-Base interactions energy: -225.786 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.613 local terms energy: -115.561836 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -270.967475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.980924 (E_RNA) where: Base-Base interactions energy: -171.602 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.338 local terms energy: -99.041445 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -263.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410096 (E_RNA) where: Base-Base interactions energy: -161.761 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.520 local terms energy: -101.128956 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -254.757840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.757840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.787571 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -69.678 Base-Backbone interact. energy: 0.364 local terms energy: -91.179376 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -261.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072661 (E_RNA) where: Base-Base interactions energy: -157.301 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.045 local terms energy: -104.726028 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -248.757656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.757656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.990768 (E_RNA) where: Base-Base interactions energy: -158.558 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.231 local terms energy: -90.201565 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -212.863781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.863781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175112 (E_RNA) where: Base-Base interactions energy: -136.763 where: short stacking energy: -58.890 Base-Backbone interact. energy: -1.364 local terms energy: -75.047670 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -225.801317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801317 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.426 local terms energy: -75.209203 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -385.105456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.229897 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.992 local terms energy: -118.860249 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -320.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034195 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.044 local terms energy: -112.800526 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -350.735313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.773061 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -102.761 Base-Backbone interact. energy: -1.831 local terms energy: -116.553746 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -289.507645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.507645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556907 (E_RNA) where: Base-Base interactions energy: -191.748 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.206 local terms energy: -97.603103 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -264.805759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.842202 (E_RNA) where: Base-Base interactions energy: -167.009 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.160 local terms energy: -97.673178 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -256.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.916332 (E_RNA) where: Base-Base interactions energy: -166.888 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.335 local terms energy: -89.693559 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -254.274770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.274770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.357364 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.205 local terms energy: -94.883588 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -227.953796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.953796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226913 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.174 local terms energy: -74.892143 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -224.454335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.454335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.511347 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -54.683 Base-Backbone interact. energy: -0.060 local terms energy: -84.763981 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -197.172644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.423189 (E_RNA) where: Base-Base interactions energy: -116.528 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.249 local terms energy: -80.646234 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -8.885 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -375.501863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501863 (E_RNA) where: Base-Base interactions energy: -266.184 where: short stacking energy: -118.463 Base-Backbone interact. energy: 0.867 local terms energy: -110.184589 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -328.022315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058428 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.099 local terms energy: -117.436719 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -326.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.298246 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -97.463 Base-Backbone interact. energy: -0.470 local terms energy: -106.534130 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -276.782586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.782586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.823059 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -79.336 Base-Backbone interact. energy: -0.818 local terms energy: -107.367016 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -278.566464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.566464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.596262 (E_RNA) where: Base-Base interactions energy: -181.522 where: short stacking energy: -89.175 Base-Backbone interact. energy: 1.488 local terms energy: -98.562072 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -244.419541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.419541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.533022 (E_RNA) where: Base-Base interactions energy: -153.232 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.449 local terms energy: -90.852119 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -7.896 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -241.886834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.886834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231748 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.089 local terms energy: -86.650894 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -22.296 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -213.591811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421743 (E_RNA) where: Base-Base interactions energy: -126.535 where: short stacking energy: -71.704 Base-Backbone interact. energy: 0.602 local terms energy: -88.488901 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -249.771884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.771884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.789150 (E_RNA) where: Base-Base interactions energy: -161.591 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.249 local terms energy: -87.949071 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -184.559000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.559000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.907242 (E_RNA) where: Base-Base interactions energy: -107.233 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.543 local terms energy: -77.131548 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -375.284917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.286841 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -115.783 Base-Backbone interact. energy: -1.760 local terms energy: -121.103275 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -332.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.291002 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.210 local terms energy: -125.247365 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -286.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793003 (E_RNA) where: Base-Base interactions energy: -180.172 where: short stacking energy: -82.392 Base-Backbone interact. energy: 0.539 local terms energy: -107.160399 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -342.096366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.096366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157564 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.381 local terms energy: -112.253685 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -261.824310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.824310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.827674 (E_RNA) where: Base-Base interactions energy: -173.661 where: short stacking energy: -79.610 Base-Backbone interact. energy: -1.042 local terms energy: -87.124727 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -242.705682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.705682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.705682 (E_RNA) where: Base-Base interactions energy: -154.358 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.269 local terms energy: -88.078321 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -230.826314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.826314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.126237 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.122 local terms energy: -86.594506 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -217.803865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.803865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323856 (E_RNA) where: Base-Base interactions energy: -125.294 where: short stacking energy: -62.880 Base-Backbone interact. energy: 0.158 local terms energy: -93.187778 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -203.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544578 (E_RNA) where: Base-Base interactions energy: -117.569 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.186 local terms energy: -85.789781 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -200.065841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.065841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305098 (E_RNA) where: Base-Base interactions energy: -110.524 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.160 local terms energy: -89.620429 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -6.456 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -368.346182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405466 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -112.810 Base-Backbone interact. energy: -2.188 local terms energy: -122.664503 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -318.747728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.747728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.754489 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.114 local terms energy: -115.309271 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -291.325265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.325265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.679356 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.521 local terms energy: -102.540836 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -340.167832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474458 (E_RNA) where: Base-Base interactions energy: -233.347 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.302 local terms energy: -106.825797 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -265.489168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.489168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.504895 (E_RNA) where: Base-Base interactions energy: -165.477 where: short stacking energy: -67.966 Base-Backbone interact. energy: -1.570 local terms energy: -98.457906 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -245.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.068293 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.065 local terms energy: -91.488158 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -247.140649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.140649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.205282 (E_RNA) where: Base-Base interactions energy: -155.987 where: short stacking energy: -72.545 Base-Backbone interact. energy: -2.280 local terms energy: -88.938332 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -208.371327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221227 (E_RNA) where: Base-Base interactions energy: -115.625 where: short stacking energy: -68.656 Base-Backbone interact. energy: 0.185 local terms energy: -95.781269 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 2.850 (S_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: 477 Temperature: 1.300000 Total energy: -216.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108612 (E_RNA) where: Base-Base interactions energy: -149.950 where: short stacking energy: -69.391 Base-Backbone interact. energy: -1.152 local terms energy: -65.006462 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -203.693871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.693871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.196060 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -56.964 Base-Backbone interact. energy: 1.020 local terms energy: -62.930917 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -351.590132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.590132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599038 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -95.256 Base-Backbone interact. energy: -1.680 local terms energy: -121.437157 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -324.640137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.640137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640137 (E_RNA) where: Base-Base interactions energy: -213.099 where: short stacking energy: -101.495 Base-Backbone interact. energy: -2.778 local terms energy: -108.762777 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -338.763863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.763863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.801760 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -108.352 Base-Backbone interact. energy: -1.030 local terms energy: -105.021371 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -21.399 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -285.603325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.603325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.644325 (E_RNA) where: Base-Base interactions energy: -181.902 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.393 local terms energy: -103.349768 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -265.438359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.698440 (E_RNA) where: Base-Base interactions energy: -168.210 where: short stacking energy: -86.744 Base-Backbone interact. energy: -0.128 local terms energy: -97.360008 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -242.627128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.627128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.627128 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.575 local terms energy: -88.833400 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -247.379808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.379808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.694878 (E_RNA) where: Base-Base interactions energy: -159.464 where: short stacking energy: -84.400 Base-Backbone interact. energy: -0.221 local terms energy: -88.010654 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -211.605838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.605838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.685080 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -44.676 Base-Backbone interact. energy: 0.821 local terms energy: -84.386655 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -217.273272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.273272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.738607 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.549 local terms energy: -73.250423 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -203.533320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.895255 (E_RNA) where: Base-Base interactions energy: -132.106 where: short stacking energy: -65.088 Base-Backbone interact. energy: 1.080 local terms energy: -72.868408 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.030 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -372.302547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.302547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.308103 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.809 local terms energy: -117.516497 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -369.342413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.342413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.377403 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.643 local terms energy: -113.669275 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -331.751241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.751241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760469 (E_RNA) where: Base-Base interactions energy: -210.218 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.582 local terms energy: -120.960152 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -283.749999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.749999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.092911 (E_RNA) where: Base-Base interactions energy: -178.508 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.663 local terms energy: -104.922662 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -278.429800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.429800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.497989 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.309 local terms energy: -96.636808 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -262.582798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.703121 (E_RNA) where: Base-Base interactions energy: -167.353 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.152 local terms energy: -95.197866 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -265.081761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.081761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.081761 (E_RNA) where: Base-Base interactions energy: -181.892 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.612 local terms energy: -82.578114 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -224.552525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.568372 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.014 local terms energy: -84.561484 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -213.701045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.802435 (E_RNA) where: Base-Base interactions energy: -117.467 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.276 local terms energy: -96.059272 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -199.370820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.535431 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.605 local terms energy: -65.564255 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -358.053121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.053121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.081258 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.735 local terms energy: -111.806783 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -354.552660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.552660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.582257 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -105.677 Base-Backbone interact. energy: -1.714 local terms energy: -110.976118 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -304.720203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.797172 (E_RNA) where: Base-Base interactions energy: -195.839 where: short stacking energy: -96.056 Base-Backbone interact. energy: -1.307 local terms energy: -107.651306 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -298.152014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.152014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.262176 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.451 local terms energy: -104.306008 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -292.150588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.179699 (E_RNA) where: Base-Base interactions energy: -191.296 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.508 local terms energy: -100.375194 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -246.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.303766 (E_RNA) where: Base-Base interactions energy: -153.357 where: short stacking energy: -89.806 Base-Backbone interact. energy: -1.647 local terms energy: -91.300204 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -235.534006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.564352 (E_RNA) where: Base-Base interactions energy: -153.391 where: short stacking energy: -69.674 Base-Backbone interact. energy: 0.172 local terms energy: -82.344615 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -206.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.647962 (E_RNA) where: Base-Base interactions energy: -118.919 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.589 local terms energy: -87.140552 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -195.850748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.850748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.173045 (E_RNA) where: Base-Base interactions energy: -129.791 where: short stacking energy: -50.534 Base-Backbone interact. energy: 1.833 local terms energy: -68.215268 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -5.170 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -223.628887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.779111 (E_RNA) where: Base-Base interactions energy: -143.006 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.903 local terms energy: -79.869984 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -363.126114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.126114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.336751 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -105.338 Base-Backbone interact. energy: -1.168 local terms energy: -125.493683 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -347.249015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270313 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.510 local terms energy: -114.328350 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -296.973169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.973169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.015331 (E_RNA) where: Base-Base interactions energy: -184.787 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.728 local terms energy: -111.500416 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -294.517032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.535309 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.718 local terms energy: -99.145845 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -282.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.309916 (E_RNA) where: Base-Base interactions energy: -177.372 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.064 local terms energy: -104.873506 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -251.933447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.933447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.106712 (E_RNA) where: Base-Base interactions energy: -155.342 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.597 local terms energy: -96.167812 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -239.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.424229 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -77.548 Base-Backbone interact. energy: 0.402 local terms energy: -94.937035 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -263.467392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.467392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776750 (E_RNA) where: Base-Base interactions energy: -165.871 where: short stacking energy: -83.662 Base-Backbone interact. energy: -0.129 local terms energy: -97.777237 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -16.151 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -226.902198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048199 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.280 local terms energy: -90.171657 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -200.507319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.507319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088093 (E_RNA) where: Base-Base interactions energy: -115.653 where: short stacking energy: -52.626 Base-Backbone interact. energy: 0.451 local terms energy: -85.885528 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -10.269 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: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -369.757431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.757431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764546 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.349 local terms energy: -119.882971 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -344.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.203561 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -108.533 Base-Backbone interact. energy: -1.303 local terms energy: -112.029381 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -307.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.265633 (E_RNA) where: Base-Base interactions energy: -195.212 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.085 local terms energy: -111.967970 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -281.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066551 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.252 local terms energy: -98.346637 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.839 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -266.841934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.841934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.841934 (E_RNA) where: Base-Base interactions energy: -171.794 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.806 local terms energy: -94.242124 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -261.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506816 (E_RNA) where: Base-Base interactions energy: -177.545 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.623 local terms energy: -83.338932 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -252.359620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.359620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.361623 (E_RNA) where: Base-Base interactions energy: -152.808 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.270 local terms energy: -99.283830 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -236.853929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.866691 (E_RNA) where: Base-Base interactions energy: -162.917 where: short stacking energy: -68.961 Base-Backbone interact. energy: -1.427 local terms energy: -72.523090 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -222.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.797289 (E_RNA) where: Base-Base interactions energy: -145.531 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.118 local terms energy: -77.148064 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -214.474219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.764666 (E_RNA) where: Base-Base interactions energy: -140.961 where: short stacking energy: -44.790 Base-Backbone interact. energy: -0.393 local terms energy: -73.410463 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -366.715320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.781620 (E_RNA) where: Base-Base interactions energy: -253.941 where: short stacking energy: -120.205 Base-Backbone interact. energy: -1.917 local terms energy: -110.923529 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -363.132486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.132486 (E_RNA) where: Base-Base interactions energy: -239.490 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.225 local terms energy: -123.416784 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -296.486599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.570445 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.567 local terms energy: -102.941860 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -17.757 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -286.896032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.896032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.277783 (E_RNA) where: Base-Base interactions energy: -179.907 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.051 local terms energy: -107.319681 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -276.069365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.069365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.069365 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.066 local terms energy: -107.906192 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -247.583365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615374 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.634 local terms energy: -90.497896 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -14.663 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -268.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.922685 (E_RNA) where: Base-Base interactions energy: -174.266 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.550 local terms energy: -94.107046 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -227.005126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.028555 (E_RNA) where: Base-Base interactions energy: -146.899 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.279 local terms energy: -79.851005 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -211.513146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.513146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565232 (E_RNA) where: Base-Base interactions energy: -129.935 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.177 local terms energy: -81.453954 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -232.788217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.788217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.808073 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -66.043 Base-Backbone interact. energy: 0.247 local terms energy: -91.100963 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -354.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335141 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -105.347 Base-Backbone interact. energy: -0.720 local terms energy: -123.952011 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -359.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.257187 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -121.701 Base-Backbone interact. energy: -1.828 local terms energy: -115.567013 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -298.257572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.257572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.287329 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.287 local terms energy: -115.438463 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -300.408548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444165 (E_RNA) where: Base-Base interactions energy: -202.736 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.708 local terms energy: -97.000357 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -279.812174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.812174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877510 (E_RNA) where: Base-Base interactions energy: -186.047 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.127 local terms energy: -93.703449 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -262.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.150561 (E_RNA) where: Base-Base interactions energy: -160.288 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.029 local terms energy: -101.833956 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -265.824853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.824853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.869901 (E_RNA) where: Base-Base interactions energy: -176.408 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.473 local terms energy: -88.988687 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -225.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.338890 (E_RNA) where: Base-Base interactions energy: -142.877 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.420 local terms energy: -83.042278 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -17.793 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -236.459980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.459980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.745459 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -67.591 Base-Backbone interact. energy: 0.833 local terms energy: -84.549274 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -211.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.599865 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.231 local terms energy: -76.213029 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -370.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852594 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -106.968 Base-Backbone interact. energy: -1.375 local terms energy: -125.170874 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -35.319 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -353.508453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.508453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608851 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -116.934 Base-Backbone interact. energy: -2.245 local terms energy: -107.361176 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -294.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.179707 (E_RNA) where: Base-Base interactions energy: -188.151 where: short stacking energy: -102.092 Base-Backbone interact. energy: -1.526 local terms energy: -104.502682 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -309.738059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.738059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.913290 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.153 local terms energy: -100.395114 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -273.867069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.867069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.913228 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.225 local terms energy: -101.439933 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -264.312361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.312361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.664239 (E_RNA) where: Base-Base interactions energy: -164.422 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.361 local terms energy: -99.881326 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -246.249161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.249161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249161 (E_RNA) where: Base-Base interactions energy: -150.836 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.550 local terms energy: -94.863352 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -255.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.773397 (E_RNA) where: Base-Base interactions energy: -163.069 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.148 local terms energy: -92.555583 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -225.961859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.981382 (E_RNA) where: Base-Base interactions energy: -138.009 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.589 local terms energy: -87.383198 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -189.893893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.893893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.917275 (E_RNA) where: Base-Base interactions energy: -119.275 where: short stacking energy: -45.821 Base-Backbone interact. energy: 0.305 local terms energy: -70.947677 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -360.928536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928638 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.319 local terms energy: -111.310900 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -338.807976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.807976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.817999 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.737 local terms energy: -110.295804 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -314.846453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.846453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.877299 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.622 local terms energy: -122.170118 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -299.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824871 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.403 local terms energy: -109.619814 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -249.538762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569816 (E_RNA) where: Base-Base interactions energy: -157.008 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.225 local terms energy: -92.336838 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -266.568078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.959831 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.620 local terms energy: -93.695979 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -256.737108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.737108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.824276 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.036 local terms energy: -88.632911 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -235.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.511405 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.363 local terms energy: -79.379571 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -204.573201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.573201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.735829 (E_RNA) where: Base-Base interactions energy: -120.994 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.075 local terms energy: -83.666599 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -210.247204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.247204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.332696 (E_RNA) where: Base-Base interactions energy: -128.803 where: short stacking energy: -52.084 Base-Backbone interact. energy: -0.933 local terms energy: -80.597066 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -368.732211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736152 (E_RNA) where: Base-Base interactions energy: -246.944 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.548 local terms energy: -121.243819 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -348.679421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.009636 (E_RNA) where: Base-Base interactions energy: -228.357 where: short stacking energy: -115.175 Base-Backbone interact. energy: -1.518 local terms energy: -119.134752 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -294.735062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.735062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.768580 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.862 local terms energy: -96.582823 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -19.865 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -303.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.803143 (E_RNA) where: Base-Base interactions energy: -204.019 where: short stacking energy: -107.433 Base-Backbone interact. energy: -0.356 local terms energy: -99.428886 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -263.619706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.619706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.688930 (E_RNA) where: Base-Base interactions energy: -164.464 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.157 local terms energy: -99.067888 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -273.071486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.071486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.173565 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.222 local terms energy: -85.386352 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -254.912304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046499 (E_RNA) where: Base-Base interactions energy: -150.866 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.020 local terms energy: -104.160961 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -240.082059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.082059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.082059 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.754 local terms energy: -88.917378 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -203.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.469183 (E_RNA) where: Base-Base interactions energy: -121.670 where: short stacking energy: -65.291 Base-Backbone interact. energy: -0.248 local terms energy: -82.551183 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -16.632 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -216.998985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.998985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.089870 (E_RNA) where: Base-Base interactions energy: -135.369 where: short stacking energy: -60.799 Base-Backbone interact. energy: -2.169 local terms energy: -79.551628 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -353.417062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782741 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.182 local terms energy: -117.484539 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -361.983044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.983044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195167 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.287 local terms energy: -118.245364 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -306.431409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.431409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.431409 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.467 local terms energy: -116.324874 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -310.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.173553 (E_RNA) where: Base-Base interactions energy: -188.966 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.696 local terms energy: -120.512097 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -277.920795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.920795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.965675 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.954 local terms energy: -96.797761 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -272.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044046 (E_RNA) where: Base-Base interactions energy: -174.312 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.224 local terms energy: -98.508642 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -260.962853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.962853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.968587 (E_RNA) where: Base-Base interactions energy: -179.266 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.544 local terms energy: -81.158088 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -247.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.153257 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.048 local terms energy: -92.164025 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -220.703908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.703908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307807 (E_RNA) where: Base-Base interactions energy: -140.653 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.081 local terms energy: -80.573343 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -13.792 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -212.539122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.757552 (E_RNA) where: Base-Base interactions energy: -130.592 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.315 local terms energy: -81.851085 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -352.170009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.170009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170009 (E_RNA) where: Base-Base interactions energy: -239.017 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.378 local terms energy: -112.775088 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -359.230563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.230563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.593073 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -117.650 Base-Backbone interact. energy: -2.248 local terms energy: -115.400884 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -310.643018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.643018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.741241 (E_RNA) where: Base-Base interactions energy: -201.750 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.194 local terms energy: -108.796769 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -290.896713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.896713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.948006 (E_RNA) where: Base-Base interactions energy: -186.732 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.286 local terms energy: -103.930007 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -286.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.424732 (E_RNA) where: Base-Base interactions energy: -185.758 where: short stacking energy: -94.911 Base-Backbone interact. energy: -0.741 local terms energy: -99.926181 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -265.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585069 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.002 local terms energy: -102.002305 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -249.964430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.964430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.123675 (E_RNA) where: Base-Base interactions energy: -164.866 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.210 local terms energy: -85.048074 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -228.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.355866 (E_RNA) where: Base-Base interactions energy: -141.480 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.919 local terms energy: -86.956104 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -6.445 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -227.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643091 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.104 local terms energy: -87.725648 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -217.041742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047673 (E_RNA) where: Base-Base interactions energy: -142.794 where: short stacking energy: -60.604 Base-Backbone interact. energy: -1.060 local terms energy: -73.193596 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -361.878434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.878434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.928927 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.816 local terms energy: -126.323291 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -352.868848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868848 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.609 local terms energy: -116.857079 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -300.807680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.827840 (E_RNA) where: Base-Base interactions energy: -190.293 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.531 local terms energy: -110.004135 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -286.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101844 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -90.385 Base-Backbone interact. energy: -0.370 local terms energy: -108.504542 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -296.831712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.831712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.944589 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.535 local terms energy: -99.553657 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -252.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.480628 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.125 local terms energy: -96.794177 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -255.691341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.691341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.921465 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -87.303 Base-Backbone interact. energy: -1.080 local terms energy: -83.566347 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -224.170309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482616 (E_RNA) where: Base-Base interactions energy: -135.492 where: short stacking energy: -81.819 Base-Backbone interact. energy: -0.085 local terms energy: -88.905466 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -239.417948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417948 (E_RNA) where: Base-Base interactions energy: -151.230 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.403 local terms energy: -87.785007 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -191.520869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.520869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090350 (E_RNA) where: Base-Base interactions energy: -119.066 where: short stacking energy: -57.601 Base-Backbone interact. energy: 2.371 local terms energy: -75.394846 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -9.585 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) out arg RESULTS//1/del60-b9751ad1_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -360.480032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.480032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.501335 (E_RNA) where: Base-Base interactions energy: -233.832 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.699 local terms energy: -125.970714 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -30.488 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: 491 Temperature: 0.950000 Total energy: -334.985653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.985653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.174321 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -102.311 Base-Backbone interact. energy: -1.026 local terms energy: -115.678620 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -298.518456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741218 (E_RNA) where: Base-Base interactions energy: -188.609 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.045 local terms energy: -110.087394 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -316.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.241790 (E_RNA) where: Base-Base interactions energy: -212.038 where: short stacking energy: -109.905 Base-Backbone interact. energy: -1.696 local terms energy: -102.507591 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -273.456069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.456069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.456069 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.637 local terms energy: -90.110260 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -269.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.117175 (E_RNA) where: Base-Base interactions energy: -161.887 where: short stacking energy: -90.170 Base-Backbone interact. energy: -1.535 local terms energy: -105.695440 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -19.767 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -249.082332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.082332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.502359 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.226 local terms energy: -93.800054 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -15.341 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -242.558213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.558213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.635982 (E_RNA) where: Base-Base interactions energy: -150.233 where: short stacking energy: -73.507 Base-Backbone interact. energy: 0.501 local terms energy: -92.904181 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -203.904546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.904546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.959859 (E_RNA) where: Base-Base interactions energy: -135.633 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.191 local terms energy: -68.135331 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -223.779908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.779908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.792490 (E_RNA) where: Base-Base interactions energy: -147.809 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.633 local terms energy: -75.350344 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -1.874 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -365.336971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.336971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.413365 (E_RNA) where: Base-Base interactions energy: -237.396 where: short stacking energy: -107.433 Base-Backbone interact. energy: -1.359 local terms energy: -126.658339 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -32.232 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -331.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.829891 (E_RNA) where: Base-Base interactions energy: -217.300 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.209 local terms energy: -114.320430 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -297.509025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.509025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.509736 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -97.228 Base-Backbone interact. energy: -2.365 local terms energy: -105.913977 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -305.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.569613 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -101.679 Base-Backbone interact. energy: -1.585 local terms energy: -97.828840 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -277.398372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.487705 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.259 local terms energy: -101.123073 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -23.992 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -264.636753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.636753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.738127 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -87.467 Base-Backbone interact. energy: -0.052 local terms energy: -101.855188 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -241.618810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.618810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.758549 (E_RNA) where: Base-Base interactions energy: -139.723 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.085 local terms energy: -101.949869 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -246.730641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.730641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.785364 (E_RNA) where: Base-Base interactions energy: -142.141 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.080 local terms energy: -104.564577 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -234.597902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263412 (E_RNA) where: Base-Base interactions energy: -156.325 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.318 local terms energy: -78.620906 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -206.197390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.267220 (E_RNA) where: Base-Base interactions energy: -131.280 where: short stacking energy: -59.998 Base-Backbone interact. energy: 0.587 local terms energy: -75.573403 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -3.770 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)